mp_ID stringlengths 8 14 | x float64 -9.59 15.2 | y float64 -10.97 15.1 | z float64 -7.56 7.54 | type stringclasses 1
value | generated_from stringlengths 4 10 | formula stringlengths 2 24 | n_atoms int64 2 20 | spacegroup int64 1 229 | volume float64 28.2 1.03k | structure dict |
|---|---|---|---|---|---|---|---|---|---|---|
gen-mp-1223332 | -5.27244 | -2.85907 | 5.813422 | generated | mp-1223332 | Mn2Th1La1Si4 | 8 | 6 | 156.75 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1439185143,
0.0089515895,
-0.0004754557
],
[
0.009097619,
4.1156611443,
-0.6588620543
],
[
-0.0003569767,
-0.... |
gen-mp-7916 | -3.370626 | -2.919503 | 0.299245 | generated | mp-7916 | Hf4Si2S3Al1 | 10 | 156 | 170.6 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4464476109,
-0.9228713512,
-0.0039291331
],
[
-0.9230041504,
3.450250864,
-0.0198016111
],
[
-0.0039450512,
-... |
gen-mp-9407 | -3.940691 | -0.204221 | -4.322749 | generated | mp-9407 | S3Nb1 | 4 | 156 | 81.35 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3100085258,
-0.8790757656,
-0.0089686587
],
[
-0.8789387345,
3.3005847931,
-0.0173435416
],
[
-0.0089682601,
... |
gen-mp-1216935 | -7.347106 | 0.116878 | 4.546878 | generated | mp-1216935 | Fe6U2 | 8 | 6 | 109.05 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8910470009,
-0.0111755505,
0.0191132203
],
[
-0.0111991093,
4.8828730583,
-1.2977310419
],
[
0.0191005971,
-1... |
gen-mp-974527 | -8.099461 | -6.863008 | 5.712247 | generated | mp-974527 | Zn6Sm2Nd4 | 12 | 1 | 302.72 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5959019661,
0.0253272206,
-0.0150772929
],
[
0.0253357831,
7.4021406174,
0.0187956858
],
[
-0.0151216285,
0.0... |
gen-mp-2695 | -6.729082 | -2.776955 | 1.610429 | generated | mp-2695 | Sb7Os7As1 | 15 | 1 | 305.1 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.9136357307,
-1.3987724781,
-1.2704041004
],
[
-1.3987834454,
7.1629419327,
-1.0562381744
],
[
-1.2703595161,
... |
gen-mp-1189382 | -8.735751 | -0.61005 | 4.982808 | generated | mp-1189382 | Co6Th1La1 | 8 | 6 | 139.54 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8622908592,
-0.0195970107,
0.0179156065
],
[
-0.0196110811,
5.297410965,
0.0133989491
],
[
0.0178638436,
0.01... |
gen-mp-1228840 | -7.877519 | -1.614458 | 3.22955 | generated | mp-1228840 | V6Al2U1Ni9 | 18 | 8 | 235.84 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9349482059,
1.0556132793,
0.3808940351
],
[
1.0556235313,
3.9213047028,
0.4155339897
],
[
0.3808959424,
0.415... |
gen-mp-22324 | -8.001327 | -4.252543 | 3.610357 | generated | mp-22324 | Tb4Ge4Pt4 | 12 | 6 | 236.34 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.408393383,
0.0086762756,
-0.0031926211
],
[
0.008793639,
7.0539712906,
-0.0159785971
],
[
-0.0031394255,
-0.0... |
gen-mp-22614 | 13.157663 | 9.031775 | -0.840714 | generated | mp-22614 | Ge3Na1O4 | 8 | 1 | 113.57 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0893740654,
-0.2099348605,
-1.3736568689
],
[
-0.2099030316,
5.0471615791,
-1.3554196358
],
[
-1.3735738993,
... |
gen-mp-1188693 | -5.572295 | -3.486849 | 2.246253 | generated | mp-1188693 | Sb3Hf3 | 6 | 5 | 134.52 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1469883919,
0.0041290647,
-0.0172957387
],
[
0.0041421028,
4.1561737061,
0.0065245293
],
[
-0.0173570476,
0.0... |
gen-mp-1227985 | 1.484531 | 1.846802 | -0.160211 | generated | mp-1227985 | Ba4N4Br1Cl1 | 10 | 1 | 291.17 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.4054327011,
0.0079550697,
-0.1667393744
],
[
0.0079574222,
4.4579286575,
-0.1945657432
],
[
-0.1669334769,
-0... |
gen-mp-754272 | 9.241643 | 8.623352 | 0.459009 | generated | mp-754272 | Cs3Ba3O5Th1 | 12 | 1 | 373.38 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1374707222,
-0.7199738026,
-0.0241452027
],
[
-0.7200134397,
7.6253900528,
-0.0556898713
],
[
-0.024103744,
-... |
gen-mp-1227987 | 12.221283 | 8.818339 | 0.795712 | generated | mp-1227987 | Al1Ga1O2 | 4 | 5 | 54.97 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0944888592,
-0.0036010169,
-0.0092413053
],
[
-0.0034351076,
3.1025032997,
-0.0051024822
],
[
-0.009257515,
-... |
gen-mp-554168 | 9.163289 | 2.51008 | 0.777327 | generated | mp-554168 | F3Mo1 | 4 | 8 | 69.94 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0120539665,
0.853061676,
0.86077106
],
[
0.8531352282,
4.6118822098,
1.636913538
],
[
0.8607684374,
1.6368676... |
gen-mp-27852 | -0.349065 | 1.340302 | -4.029774 | generated | mp-27852 | Hg1Se1Te1Br1Cl1 | 5 | 1 | 148.64 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2345871925,
-0.594383657,
-0.772559762
],
[
-0.5944431424,
4.4914894104,
-0.3257773817
],
[
-0.7725543976,
-0... |
gen-mp-1217293 | -6.408732 | 1.164577 | -3.935858 | generated | mp-1217293 | Te2Mo5Se11 | 18 | 8 | 560.14 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2600636482,
-0.9031968713,
0.0005695465
],
[
-0.903147459,
3.2873237133,
-0.007143714
],
[
0.0006629828,
-0.0... |
gen-mp-865662 | -7.658189 | -6.754165 | 3.175939 | generated | mp-865662 | Pb2Ag4Yb4 | 10 | 6 | 251.64 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6238362789,
-0.0089839147,
-0.0093987389
],
[
-0.0089553716,
8.3224582672,
-0.0138103385
],
[
-0.0093963873,
... |
gen-mp-19739 | -7.113571 | -0.355802 | 5.022287 | generated | mp-19739 | Ge3Fe4U1 | 8 | 6 | 123.67 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0263047218,
0.0008322537,
-0.0142127201
],
[
0.0008598861,
4.3592076302,
-0.01152087
],
[
-0.0141744986,
-0.0... |
gen-mp-1025986 | -5.69659 | 1.359438 | -4.668998 | generated | mp-1025986 | S2Mo2 | 4 | 156 | 231.3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0522401333,
-0.7966490388,
-0.0098487688
],
[
-0.7967222333,
3.0513262749,
0.0130723277
],
[
-0.0098514138,
0... |
gen-mp-989609 | 0.723463 | 2.801887 | 1.823558 | generated | mp-989609 | W6Y1N13 | 20 | 8 | 274.01 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6723022461,
-0.7701666355,
0.0131245647
],
[
-0.7700610757,
5.5286560059,
-0.4386389554
],
[
0.0131575968,
-0... |
gen-mp-27361 | -2.383069 | -0.198396 | -4.191206 | generated | mp-27361 | Se5Pa1Cl3 | 9 | 1 | 274.86 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.257083416,
1.1807148457,
1.154820323
],
[
1.1806282997,
7.4392342567,
0.2682390213
],
[
1.1548023224,
0.26820... |
gen-mp-1185466 | -7.610186 | -5.173403 | 4.978459 | generated | mp-1185466 | Pt4Th6 | 10 | 1 | 286.59 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0839314461,
-0.7957604527,
-0.0023294936
],
[
-0.7956957817,
6.8787522316,
-0.0179984514
],
[
-0.0022722753,
... |
gen-mp-1183890 | -6.687087 | -6.781185 | 3.162033 | generated | mp-1183890 | Eu3Sn2Ag1 | 6 | 1 | 182.67 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1165361404,
-1.3761469126,
-0.0003851205
],
[
-1.3761540651,
5.1395244598,
0.0019090845
],
[
-0.0004618536,
0... |
gen-mp-978907 | -8.43181 | -7.023464 | 3.123266 | generated | mp-978907 | Tb1Ag3 | 4 | 160 | 85.46 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6549339294,
1.1743081808,
1.1808265448
],
[
1.1744434834,
4.6562838554,
1.1614781618
],
[
1.180796504,
1.1614... |
gen-mp-977250 | -6.858972 | -7.253905 | 7.135116 | generated | mp-977250 | Pm4 | 4 | 5 | 140.59 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.524633646,
-0.9106443524,
-0.3736390173
],
[
-0.9106910825,
3.5400311947,
0.4288670123
],
[
-0.3735893071,
0.... |
gen-mp-29266 | -3.788556 | -1.648012 | -5.117714 | generated | mp-29266 | S5Cs4Pa1 | 10 | 1 | 396.73 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.6707820892,
1.6058846712,
1.6104226112
],
[
1.6059168577,
8.0941514969,
0.5825814605
],
[
1.6104277372,
0.582... |
gen-mp-1217129 | 11.448573 | 10.835032 | 1.809179 | generated | mp-1217129 | O11Ti3U2 | 16 | 8 | 215.46 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8036298752,
0.8435840011,
0.0805749744
],
[
0.8435388803,
3.6473815441,
0.4281461537
],
[
0.0806584954,
0.428... |
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