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{
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{
"id": "mp-849424",
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"structure_string": "Li2 Cu4 P6 H4 O20\n1.0\n7.547885 0.000000 0.000000\n2.604100 7.086433 0.000000\n2.659710 1.236556 7.845085\nLi Cu P H O\n2 4 6 4 20\ndirect\n0.090543 0.301182 0.334280 Li\n0.909457 0.698818 0.665720 Li\n0.576232 0.699108 0.002433 Cu\n0.370847 0.574191 0.406967 Cu\n0.629153 0.425809 0.593033 Cu\n0.423768 0.300892 0.997567 Cu\n0.126859 0.704342 0.079557 P\n0.717170 0.253476 0.288760 P\n0.736692 0.831070 0.328410 P\n0.263308 0.168930 0.671590 P\n0.282830 0.746524 0.711240 P\n0.873141 0.295658 0.920443 P\n0.246790 0.015394 0.151284 H\n0.394360 0.001697 0.246802 H\n0.605640 0.998303 0.753198 H\n0.753210 0.984606 0.848716 H\n0.289416 0.098734 0.196485 O\n0.146095 0.494070 0.126431 O\n0.887642 0.223849 0.117372 O\n0.275481 0.777234 0.109143 O\n0.541899 0.408013 0.244256 O\n0.665571 0.056233 0.350554 O\n0.912003 0.832903 0.156081 O\n0.185406 0.290709 0.525363 O\n0.573478 0.800360 0.283670 O\n0.810483 0.281603 0.414207 O\n0.189517 0.718397 0.585793 O\n0.426522 0.199640 0.716330 O\n0.814594 0.709291 0.474637 O\n0.087997 0.167097 0.843919 O\n0.334429 0.943767 0.649446 O\n0.458101 0.591987 0.755744 O\n0.724519 0.222766 0.890857 O\n0.112358 0.776151 0.882628 O\n0.853905 0.505930 0.873569 O\n0.710584 0.901266 0.803515 O\n",
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{
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"structure_string": "Zr1 P3\n1.0\n-1.889656 1.889656 4.506103\n1.889656 -1.889656 4.506103\n1.889656 1.889656 -4.506103\nZr P\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.500000 0.000000 P\n",
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{
"id": "mp-2866",
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"structure_string": "Yb1 Fe2 Si2\n1.0\n-1.989628 1.989628 4.742757\n1.989628 -1.989628 4.742757\n1.989628 1.989628 -4.742757\nYb Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.636612 0.636612 0.000000 Si\n0.363388 0.363388 0.000000 Si\n",
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"formula_full": "Yb1 Fe2 Si2",
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},
{
"id": "mp-553278",
"created_at": "2022-09-04T14:46:13.911600Z",
"structure_string": "Nd4 Se3 O4\n1.0\n2.016351 -6.520808 0.000000\n2.016351 6.520808 0.000000\n0.000000 0.000000 8.502418\nNd Se O\n4 3 4\ndirect\n0.316911 0.683089 0.237014 Nd\n0.316911 0.683089 0.762986 Nd\n0.999116 0.000884 0.000000 Nd\n0.982197 0.017803 0.500000 Nd\n0.643935 0.356065 0.351129 Se\n0.687110 0.312890 0.000000 Se\n0.643935 0.356065 0.648871 Se\n0.911967 0.088033 0.756119 O\n0.412253 0.587747 0.000000 O\n0.383882 0.616118 0.500000 O\n0.911967 0.088033 0.243881 O\n",
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"formula_full": "Nd4 Se3 O4",
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{
"id": "mp-557672",
"created_at": "2022-09-04T14:46:13.911215Z",
"structure_string": "Ga16 Pb16 S40\n1.0\n11.214878 0.000000 0.000000\n0.000000 12.124882 0.000000\n0.000000 0.000000 12.574549\nGa Pb S\n16 16 40\ndirect\n0.264829 0.540149 0.525333 Ga\n0.435688 0.800778 0.043166 Ga\n0.264829 0.040149 0.974667 Ga\n0.564312 0.699222 0.543166 Ga\n0.935688 0.699222 0.043166 Ga\n0.564312 0.199222 0.956834 Ga\n0.235171 0.540149 0.025333 Ga\n0.064312 0.300778 0.956834 Ga\n0.935688 0.199222 0.456834 Ga\n0.764829 0.459851 0.974667 Ga\n0.435688 0.300778 0.456834 Ga\n0.735171 0.959851 0.025333 Ga\n0.235171 0.040149 0.474667 Ga\n0.064312 0.800778 0.543166 Ga\n0.735171 0.459851 0.474667 Ga\n0.764829 0.959851 0.525333 Ga\n0.235781 0.754989 0.806539 Pb\n0.490245 0.982799 0.706810 Pb\n0.009755 0.982799 0.206810 Pb\n0.264219 0.754989 0.306539 Pb\n0.509755 0.017201 0.293190 Pb\n0.735781 0.245011 0.693461 Pb\n0.764219 0.745011 0.306539 Pb\n0.990245 0.517201 0.706810 Pb\n0.490245 0.482799 0.793190 Pb\n0.264219 0.254989 0.193461 Pb\n0.009755 0.482799 0.293190 Pb\n0.764219 0.245011 0.193461 Pb\n0.509755 0.517201 0.206810 Pb\n0.990245 0.017201 0.793190 Pb\n0.735781 0.745011 0.806539 Pb\n0.235781 0.254989 0.693461 Pb\n0.742233 0.137162 0.464742 S\n0.242233 0.362838 0.464742 S\n0.006774 0.789570 0.714780 S\n0.588711 0.376235 0.028344 S\n0.074014 0.113389 0.567572 S\n0.425986 0.113389 0.067572 S\n0.257767 0.862838 0.535258 S\n0.993226 0.710430 0.214780 S\n0.242233 0.862838 0.035258 S\n0.993226 0.210430 0.285220 S\n0.753843 0.470607 0.794916 S\n0.746157 0.470607 0.294916 S\n0.574014 0.886611 0.932428 S\n0.088711 0.123765 0.028344 S\n0.253843 0.529393 0.705084 S\n0.757767 0.637162 0.535258 S\n0.911289 0.876235 0.971656 S\n0.246157 0.029393 0.294916 S\n0.506774 0.210430 0.785220 S\n0.742233 0.637162 0.035258 S\n0.411289 0.623765 0.971656 S\n0.253843 0.029393 0.794916 S\n0.246157 0.529393 0.205084 S\n0.574014 0.386611 0.567572 S\n0.925986 0.886611 0.432428 S\n0.911289 0.376235 0.528344 S\n0.925986 0.386611 0.067572 S\n0.074014 0.613389 0.932428 S\n0.257767 0.362838 0.964742 S\n0.425986 0.613389 0.432428 S\n0.746157 0.970607 0.205084 S\n0.411289 0.123765 0.528344 S\n0.757767 0.137162 0.964742 S\n0.506774 0.710430 0.714780 S\n0.006774 0.289570 0.785220 S\n0.088711 0.623765 0.471656 S\n0.493226 0.289570 0.285220 S\n0.588711 0.876235 0.471656 S\n0.493226 0.789570 0.214780 S\n0.753843 0.970607 0.705084 S\n",
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],
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"volume": 1709.87550879788,
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"formula_full": "Ga16 Pb16 S40",
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},
{
"id": "mp-568714",
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"structure_string": "Bi1\n1.0\n-4.257482 4.257482 1.430564\n4.257482 -4.257482 1.430564\n4.257482 4.257482 -1.430564\nBi\n1\ndirect\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-1245532",
"created_at": "2022-09-04T14:46:13.970696Z",
"structure_string": "Li4 Sb4 N8\n1.0\n5.784138 0.000000 0.000000\n0.000000 6.961371 0.000000\n0.000000 0.000000 5.447580\nLi Sb N\n4 4 8\ndirect\n0.583201 0.374777 0.000636 Li\n0.416799 0.625223 0.500636 Li\n0.916799 0.874777 0.500636 Li\n0.083201 0.125223 0.000636 Li\n0.581156 0.873987 0.004180 Sb\n0.418844 0.126013 0.504180 Sb\n0.918844 0.373987 0.504180 Sb\n0.081156 0.626013 0.004180 Sb\n0.587909 0.364513 0.390321 N\n0.412091 0.635487 0.890321 N\n0.912091 0.864513 0.890321 N\n0.087909 0.135487 0.390321 N\n0.565346 0.884613 0.374863 N\n0.434654 0.115387 0.874863 N\n0.934654 0.384613 0.874863 N\n0.065346 0.615387 0.374863 N\n",
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{
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"structure_string": "Ca8 Te8 O24\n1.0\n0.000000 6.551254 0.000000\n0.000000 0.000000 8.234910\n13.777608 0.000000 0.000000\nCa Te O\n8 8 24\ndirect\n0.390355 0.413037 0.073290 Ca\n0.609645 0.586963 0.573290 Ca\n0.390355 0.086963 0.573290 Ca\n0.609645 0.913037 0.073290 Ca\n0.888859 0.312263 0.135826 Ca\n0.111141 0.687737 0.635826 Ca\n0.888859 0.187737 0.635826 Ca\n0.111141 0.812263 0.135826 Ca\n0.409419 0.168860 0.265101 Te\n0.590581 0.831140 0.765101 Te\n0.409419 0.331140 0.765101 Te\n0.590581 0.668860 0.265101 Te\n0.912002 0.944207 0.442789 Te\n0.087998 0.055793 0.942789 Te\n0.912002 0.555793 0.942789 Te\n0.087998 0.444207 0.442789 Te\n0.206511 0.311561 0.216173 O\n0.793489 0.688439 0.716173 O\n0.206511 0.188439 0.716173 O\n0.793489 0.811561 0.216173 O\n0.564814 0.173902 0.146651 O\n0.435186 0.826098 0.646651 O\n0.564814 0.326098 0.646651 O\n0.435186 0.673902 0.146651 O\n0.290751 0.964613 0.245706 O\n0.709249 0.035387 0.745706 O\n0.290751 0.535387 0.745706 O\n0.709249 0.464613 0.245706 O\n0.704435 0.076817 0.495772 O\n0.295565 0.923183 0.995772 O\n0.704435 0.423183 0.995772 O\n0.295565 0.576817 0.495772 O\n0.068346 0.947343 0.559840 O\n0.931654 0.052657 0.059840 O\n0.068346 0.552657 0.059840 O\n0.931654 0.447343 0.559840 O\n0.802615 0.734306 0.459259 O\n0.197385 0.265694 0.959259 O\n0.802615 0.765694 0.959259 O\n0.197385 0.234306 0.459259 O\n",
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{
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"structure_string": "Ba1 Na1 La1 Se1 O6\n1.0\n0.000000 -4.183658 -4.183658\n4.183658 0.000000 -4.183658\n4.183658 -4.183658 0.000000\nBa Na La Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.720028 0.279972 0.279972 O\n0.279972 0.720028 0.720028 O\n0.720028 0.279972 0.720028 O\n0.279972 0.720028 0.279972 O\n0.720028 0.720028 0.279972 O\n0.279972 0.279972 0.720028 O\n",
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{
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{
"id": "mp-1031108",
"created_at": "2022-09-04T14:46:13.983021Z",
"structure_string": "Na1 La1 Mg6 O8\n1.0\n9.014389 -0.000000 0.000000\n-0.000000 4.510077 -0.000000\n0.000000 -0.000000 4.510077\nNa La Mg O\n1 1 6 8\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 La\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270267 -0.000000 0.500000 Mg\n0.729733 0.000000 0.500000 Mg\n0.270267 0.500000 -0.000000 Mg\n0.729733 0.500000 0.000000 Mg\n0.272806 -0.000000 0.000000 O\n0.727194 0.000000 -0.000000 O\n0.271071 0.500000 0.500000 O\n0.728929 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"La",
"Mg",
"O"
],
"chemical_system": "La-Mg-Na-O",
"density": 3.945961301148296,
"density_atomic": 0.08726011361415818,
"volume": 183.35983460608236,
"volume_molar": 6.90136708580092,
"formula_full": "Na1 La1 Mg6 O8",
"formula_reduced": "NaLaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -101.47533516,
"energy_per_atom": -6.3422084475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.97933516,
"band_gap": 6.1252,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.793000Z",
"spacegroup": 123
},
{
"id": "mp-1028264",
"created_at": "2022-09-04T14:46:14.079257Z",
"structure_string": "Ba1 Mg14 Al1\n1.0\n6.631503 0.025944 0.000000\n-3.293284 5.704134 0.000000\n0.000000 0.000000 10.469713\nBa Mg Al\n1 14 1\ndirect\n0.157515 0.828757 0.125000 Ba\n0.161352 0.330675 0.625000 Mg\n0.168106 0.834053 0.625000 Mg\n0.651571 0.335891 0.125000 Mg\n0.666872 0.328382 0.625000 Mg\n0.651571 0.815679 0.125000 Mg\n0.666872 0.838488 0.625000 Mg\n0.337934 0.180041 0.386092 Mg\n0.337934 0.180041 0.863908 Mg\n0.337934 0.657893 0.386092 Mg\n0.337934 0.657893 0.863908 Mg\n0.839857 0.169929 0.362510 Mg\n0.839857 0.169929 0.887490 Mg\n0.820032 0.660016 0.391479 Mg\n0.820032 0.660016 0.858521 Mg\n0.204628 0.352314 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Al"
],
"chemical_system": "Al-Ba-Mg",
"density": 2.1108703394040136,
"density_atomic": 0.04030915258397928,
"volume": 396.9321847356111,
"volume_molar": 14.939884304076084,
"formula_full": "Ba1 Mg14 Al1",
"formula_reduced": "BaMg14Al",
"formula_anonymous": "ABC14",
"energy": -27.08213343,
"energy_per_atom": -1.692633339375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.08213343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.964000Z",
"spacegroup": 38
}
]
}