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{
"id": "mp-1192492",
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{
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{
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{
"id": "mp-1203387",
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"structure_string": "Ba8 Ga4 Sb4 Se20\n1.0\n9.271603 0.000000 0.000000\n0.000000 9.458815 0.000000\n0.000000 0.000000 12.808909\nBa Ga Sb Se\n8 4 4 20\ndirect\n0.006899 0.123335 0.825029 Ba\n0.493101 0.376665 0.325029 Ba\n0.506899 0.876665 0.174971 Ba\n0.993101 0.623335 0.674971 Ba\n0.993101 0.876665 0.174971 Ba\n0.506899 0.623335 0.674971 Ba\n0.493101 0.123335 0.825029 Ba\n0.006899 0.376665 0.325029 Ba\n0.250000 0.332790 0.597073 Ga\n0.250000 0.167210 0.097073 Ga\n0.750000 0.667210 0.402927 Ga\n0.750000 0.832790 0.902927 Ga\n0.250000 0.980989 0.526732 Sb\n0.250000 0.519011 0.026732 Sb\n0.750000 0.019011 0.473268 Sb\n0.750000 0.480989 0.973268 Sb\n0.043299 0.175666 0.558510 Se\n0.456701 0.324334 0.058510 Se\n0.543299 0.824334 0.441490 Se\n0.956701 0.675666 0.941490 Se\n0.956701 0.824334 0.441490 Se\n0.543299 0.675666 0.941490 Se\n0.456701 0.175666 0.558510 Se\n0.043299 0.324334 0.058510 Se\n0.250000 0.883856 0.718460 Se\n0.250000 0.616144 0.218460 Se\n0.750000 0.116144 0.281540 Se\n0.750000 0.383856 0.781540 Se\n0.250000 0.392821 0.780167 Se\n0.250000 0.107179 0.280167 Se\n0.750000 0.607179 0.219833 Se\n0.750000 0.892821 0.719833 Se\n0.250000 0.961638 0.990333 Se\n0.250000 0.538362 0.490333 Se\n0.750000 0.038362 0.009667 Se\n0.750000 0.461638 0.509667 Se\n",
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{
"id": "mp-1027150",
"created_at": "2022-09-04T14:44:25.188256Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.626624 -2.817395 0.000000\n1.626624 2.817395 0.000000\n0.000000 0.000000 36.893837\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.093921 Mo\n0.333333 0.666667 0.657543 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.281801 W\n0.000000 0.000000 0.703569 Se\n0.333333 0.666667 0.423302 Se\n0.333333 0.666667 0.516014 Se\n0.000000 0.000000 0.611535 Se\n0.000000 0.000000 0.323798 S\n0.333333 0.666667 0.051983 S\n0.333333 0.666667 0.135849 S\n0.000000 0.000000 0.239775 S\n",
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{
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"structure_string": "H24 C4 S8 N8\n1.0\n4.783408 7.298761 0.000000\n-4.783408 7.298761 0.000000\n0.000000 6.052695 7.464200\nH C S N\n24 4 8 8\ndirect\n0.726374 0.330478 0.051960 H\n0.330478 0.726374 0.551960 H\n0.487316 0.352359 0.145934 H\n0.352359 0.487316 0.645934 H\n0.454548 0.123275 0.902942 H\n0.123275 0.454548 0.402942 H\n0.576952 0.202485 0.944335 H\n0.202485 0.576952 0.444335 H\n0.927040 0.180643 0.377419 H\n0.180643 0.927040 0.877419 H\n0.094607 0.278600 0.177254 H\n0.278600 0.094607 0.677254 H\n0.152427 0.110330 0.350223 H\n0.110330 0.152427 0.850223 H\n0.077277 0.062276 0.248996 H\n0.062276 0.077277 0.748996 H\n0.725410 0.777376 0.734571 H\n0.777376 0.725410 0.234571 H\n0.722356 0.617135 0.684902 H\n0.617135 0.722356 0.184902 H\n0.522074 0.713467 0.808976 H\n0.713467 0.522074 0.308976 H\n0.638715 0.837295 0.586182 H\n0.837295 0.638715 0.086182 H\n0.621778 0.092482 0.249833 C\n0.092482 0.621778 0.749833 C\n0.656982 0.266747 0.680166 C\n0.266747 0.656982 0.180166 C\n0.419543 0.010583 0.407396 S\n0.010583 0.419543 0.907396 S\n0.831452 0.958910 0.235344 S\n0.958910 0.831452 0.735344 S\n0.610239 0.253592 0.534074 S\n0.253592 0.610239 0.034074 S\n0.832722 0.366303 0.611585 S\n0.366303 0.832722 0.111585 S\n0.611826 0.269498 0.133943 N\n0.269498 0.611826 0.633943 N\n0.549492 0.198425 0.855515 N\n0.198425 0.549492 0.355515 N\n0.063103 0.157818 0.289555 N\n0.157818 0.063103 0.789555 N\n0.651499 0.737613 0.704406 N\n0.737613 0.651499 0.204406 N\n",
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{
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{
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"created_at": "2022-09-04T14:46:04.137120Z",
"structure_string": "Mg6 Si8 Sn4 O28\n1.0\n3.908398 8.644843 0.000000\n-3.908398 8.644843 0.000000\n0.000000 5.679271 8.566258\nMg Si Sn O\n6 8 4 28\ndirect\n0.060451 0.285463 0.105181 Mg\n0.714537 0.939549 0.394819 Mg\n0.285463 0.060451 0.605181 Mg\n0.378593 0.621407 0.750000 Mg\n0.939549 0.714537 0.894819 Mg\n0.621407 0.378593 0.250000 Mg\n0.545760 0.065318 0.719143 Si\n0.065318 0.545760 0.219143 Si\n0.481644 0.276054 0.111372 Si\n0.276054 0.481644 0.611372 Si\n0.934682 0.454240 0.780857 Si\n0.518356 0.723946 0.888628 Si\n0.723946 0.518356 0.388628 Si\n0.454240 0.934682 0.280857 Si\n0.772051 0.227949 0.750000 Sn\n0.227949 0.772051 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.824606 0.326440 0.327530 O\n0.933720 0.915957 0.411598 O\n0.530449 0.580850 0.061510 O\n0.915957 0.933720 0.911598 O\n0.234824 0.999449 0.299422 O\n0.092299 0.488854 0.618986 O\n0.580851 0.530449 0.561510 O\n0.000551 0.765176 0.200578 O\n0.907701 0.511146 0.381014 O\n0.614652 0.714007 0.252310 O\n0.066280 0.084043 0.588402 O\n0.765176 0.000551 0.700578 O\n0.511146 0.907701 0.881014 O\n0.326440 0.824606 0.827530 O\n0.714007 0.614652 0.752310 O\n0.999449 0.234824 0.799422 O\n0.939401 0.484627 0.920522 O\n0.385348 0.285993 0.747690 O\n0.515373 0.060599 0.579478 O\n0.285993 0.385348 0.247690 O\n0.488854 0.092299 0.118986 O\n0.084043 0.066280 0.088402 O\n0.484627 0.939401 0.420522 O\n0.469551 0.419149 0.938490 O\n0.060599 0.515373 0.079478 O\n0.419150 0.469551 0.438490 O\n0.673560 0.175394 0.172470 O\n0.175394 0.673560 0.672470 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.7100847286700036,
"density_atomic": 0.07946589751409937,
"volume": 578.864663195157,
"volume_molar": 7.5782706146765815,
"formula_full": "Mg6 Si8 Sn4 O28",
"formula_reduced": "Mg3Si4(SnO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -335.40255822,
"energy_per_atom": -7.291359961304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.16655822,
"band_gap": 1.5512999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.087000Z",
"spacegroup": 15
},
{
"id": "mp-1105818",
"created_at": "2022-09-04T14:42:23.983931Z",
"structure_string": "Nb10 Ge6 B2\n1.0\n3.889986 -6.737653 0.000000\n3.889986 6.737653 0.000000\n0.000000 0.000000 5.371848\nNb Ge B\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.500000 Nb\n0.333333 0.666667 0.000000 Nb\n0.666667 0.333333 0.000000 Nb\n0.756424 0.756424 0.250000 Nb\n0.243576 0.000000 0.250000 Nb\n0.000000 0.243576 0.250000 Nb\n0.243576 0.243576 0.750000 Nb\n0.756424 0.000000 0.750000 Nb\n0.000000 0.756424 0.750000 Nb\n0.400624 0.400624 0.250000 Ge\n0.599376 0.000000 0.250000 Ge\n0.000000 0.599376 0.250000 Ge\n0.599376 0.599376 0.750000 Ge\n0.400624 0.000000 0.750000 Ge\n0.000000 0.400624 0.750000 Ge\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nb",
"Ge",
"B"
],
"chemical_system": "B-Ge-Nb",
"density": 8.176485347384562,
"density_atomic": 0.06392373099864314,
"volume": 281.5855664054101,
"volume_molar": 9.420821760431705,
"formula_full": "Nb10 Ge6 B2",
"formula_reduced": "Nb5Ge3B",
"formula_anonymous": "AB3C5",
"energy": -152.26071382,
"energy_per_atom": -8.458928545555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.26071382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.099000Z",
"spacegroup": 193
}
]
}