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{
"id": "mp-1047660",
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"structure_string": "Mn4 Zn2 O8\n1.0\n1.498509 -4.943104 0.000000\n1.498509 4.943104 0.000000\n0.000000 0.000000 9.734274\nMn Zn O\n4 2 8\ndirect\n0.132135 0.867865 0.070646 Mn\n0.867865 0.132135 0.929354 Mn\n0.132135 0.867865 0.429354 Mn\n0.867865 0.132135 0.570646 Mn\n0.610041 0.389959 0.750000 Zn\n0.389959 0.610041 0.250000 Zn\n0.777590 0.222410 0.388106 O\n0.222410 0.777590 0.611894 O\n0.222410 0.777590 0.888106 O\n0.777590 0.222410 0.111894 O\n0.039684 0.960316 0.250000 O\n0.960316 0.039684 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.671227 -2.894650 0.000000\n1.671227 2.894650 0.000000\n0.000000 0.000000 38.733765\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333333 0.666667 0.706784 Te\n0.333333 0.666667 0.608309 Te\n0.666667 0.333333 0.281762 Mo\n0.333333 0.666667 0.093935 W\n0.333333 0.666667 0.469619 W\n0.666667 0.333333 0.657559 W\n0.333333 0.666667 0.324840 Se\n0.666667 0.333333 0.426397 Se\n0.666667 0.333333 0.512892 Se\n0.333333 0.666667 0.238760 Se\n0.666667 0.333333 0.054672 S\n0.666667 0.333333 0.133218 S\n",
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},
{
"id": "mp-1205333",
"created_at": "2022-09-04T14:41:10.444570Z",
"structure_string": "Ca2 Ti2 Ge2 O10\n1.0\n4.487415 3.365670 0.000000\n-4.487415 3.365670 0.000000\n0.000000 2.915044 6.598226\nCa Ti Ge O\n2 2 2 10\ndirect\n0.827392 0.172608 0.750000 Ca\n0.172608 0.827392 0.250000 Ca\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.816696 0.183304 0.250000 Ge\n0.183304 0.816696 0.750000 Ge\n0.432536 0.567464 0.250000 O\n0.567464 0.432536 0.750000 O\n0.750657 0.869183 0.421082 O\n0.130817 0.249343 0.078918 O\n0.249343 0.130817 0.578918 O\n0.869183 0.750657 0.921082 O\n0.400385 0.814669 0.891970 O\n0.185331 0.599615 0.608030 O\n0.599615 0.185331 0.108030 O\n0.814669 0.400385 0.391970 O\n",
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],
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"formula_full": "Ca2 Ti2 Ge2 O10",
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},
{
"id": "mp-1225679",
"created_at": "2022-09-04T14:41:11.215075Z",
"structure_string": "Er2 Ga2 Ni2\n1.0\n-4.178368 0.000000 0.000000\n-2.089183 -3.213234 3.605153\n2.089183 3.556226 3.923836\nEr Ga Ni\n2 2 2\ndirect\n0.744368 0.699128 0.187864 Er\n0.255632 0.300872 0.812136 Er\n0.573799 0.251795 0.399392 Ga\n0.426201 0.748205 0.600608 Ga\n0.046801 0.112264 0.205866 Ni\n0.953199 0.887736 0.794134 Ni\n",
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"spacegroup": 12
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{
"id": "mp-1103963",
"created_at": "2022-09-04T14:41:10.448155Z",
"structure_string": "Lu6 Pd8\n1.0\n4.200293 -6.496105 0.000000\n4.200293 6.496105 0.000000\n-5.846478 0.000000 5.065624\nLu Pd\n6 8\ndirect\n0.975958 0.596363 0.722683 Lu\n0.722683 0.975958 0.596363 Lu\n0.596363 0.722683 0.975958 Lu\n0.024042 0.403637 0.277317 Lu\n0.277317 0.024042 0.403637 Lu\n0.403637 0.277317 0.024042 Lu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.935848 0.771266 0.449304 Pd\n0.449304 0.935848 0.771266 Pd\n0.771266 0.449304 0.935848 Pd\n0.064152 0.228734 0.550696 Pd\n0.550696 0.064152 0.228734 Pd\n0.228734 0.550696 0.064152 Pd\n",
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"density": 11.420172227782562,
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"volume": 276.4366167136492,
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"formula_full": "Lu6 Pd8",
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"formula_anonymous": "A3B4",
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},
{
"id": "mp-1099318",
"created_at": "2022-09-04T14:41:10.452383Z",
"structure_string": "La1 Mg6 B1\n1.0\n2.872759 -6.740428 0.000000\n2.872759 6.740428 0.000000\n0.000000 0.000000 4.742793\nLa Mg B\n1 6 1\ndirect\n0.803973 0.196027 0.500000 La\n0.300697 0.197061 0.500000 Mg\n0.802939 0.699303 0.500000 Mg\n0.182685 0.340468 0.000000 Mg\n0.659532 0.817315 0.000000 Mg\n0.641301 0.358699 0.000000 Mg\n0.213114 0.786886 0.000000 Mg\n0.395764 0.604236 0.500000 B\n",
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],
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"density_atomic": 0.04355511384084589,
"volume": 183.6753321144489,
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"formula_full": "La1 Mg6 B1",
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"spacegroup": 38
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{
"id": "mp-754459",
"created_at": "2022-09-04T14:41:10.475861Z",
"structure_string": "B2 Cl2 O4 F8\n1.0\n4.458438 2.634276 0.000000\n-4.458438 2.634276 0.000000\n0.000000 1.607379 9.835187\nB Cl O F\n2 2 4 8\ndirect\n0.582301 0.446918 0.520084 B\n0.446918 0.582301 0.020084 B\n0.144867 0.673989 0.752861 Cl\n0.673989 0.144867 0.252861 Cl\n0.915582 0.380337 0.806139 O\n0.135636 0.918194 0.805377 O\n0.380337 0.915582 0.306139 O\n0.918194 0.135636 0.305377 O\n0.812250 0.691649 0.568760 F\n0.502722 0.638963 0.870604 F\n0.691649 0.812250 0.068760 F\n0.638963 0.502722 0.370604 F\n0.585876 0.182626 0.561046 F\n0.305325 0.422546 0.560559 F\n0.182626 0.585876 0.061046 F\n0.422546 0.305325 0.060559 F\n",
"nsites": 16,
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"elements": [
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],
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"volume": 231.02374740369356,
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"formula_full": "B2 Cl2 O4 F8",
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"spacegroup": 9
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{
"id": "mp-867661",
"created_at": "2022-09-04T14:41:10.494172Z",
"structure_string": "Li8 Fe4 Si12 O32\n1.0\n-4.455408 4.233836 2.728245\n4.157507 -4.424841 8.034796\n8.051320 7.915648 4.972087\nLi Fe Si O\n8 4 12 32\ndirect\n0.105766 0.248337 0.059868 Li\n0.605612 0.748346 0.559946 Li\n0.886588 0.759751 0.007361 Li\n0.386639 0.259832 0.507373 Li\n0.172518 0.605906 0.252646 Li\n0.672485 0.105947 0.752653 Li\n0.777130 0.335959 0.290058 Li\n0.277484 0.835999 0.789961 Li\n0.723415 0.078269 0.508238 Fe\n0.620625 0.603518 0.300038 Fe\n0.223672 0.578406 0.008111 Fe\n0.120390 0.103334 0.800041 Fe\n0.215275 0.612340 0.488709 Si\n0.715429 0.112659 0.988559 Si\n0.752089 0.400754 0.009354 Si\n0.251506 0.900308 0.509627 Si\n0.935617 0.943686 0.148199 Si\n0.435808 0.443582 0.648275 Si\n0.408062 0.379667 0.213848 Si\n0.907970 0.879716 0.713908 Si\n0.081988 0.096938 0.311950 Si\n0.582301 0.597080 0.811829 Si\n0.807797 0.430778 0.481410 Si\n0.307702 0.930854 0.981388 Si\n0.836737 0.083092 0.099151 O\n0.336895 0.582946 0.599169 O\n0.127069 0.751909 0.490532 O\n0.627813 0.252550 0.990036 O\n0.358569 0.643821 0.362635 O\n0.858616 0.143828 0.862576 O\n0.147682 0.007009 0.040205 O\n0.648024 0.506976 0.540344 O\n0.648552 0.399155 0.139919 O\n0.148567 0.899072 0.640164 O\n0.522151 0.963324 0.029268 O\n0.022290 0.462858 0.529373 O\n0.996470 0.411626 0.004624 O\n0.496045 0.911415 0.504752 O\n0.259379 0.228466 0.200953 O\n0.759433 0.728622 0.700807 O\n0.796847 0.784366 0.163461 O\n0.296836 0.284248 0.663537 O\n0.308097 0.510169 0.159603 O\n0.808141 0.010240 0.659608 O\n0.200591 0.040594 0.418577 O\n0.702139 0.541235 0.917943 O\n0.180264 0.760409 0.025983 O\n0.680191 0.260381 0.525980 O\n0.003413 0.959308 0.267601 O\n0.503560 0.459326 0.767627 O\n0.449905 0.369606 0.341484 O\n0.949436 0.869521 0.841639 O\n0.898539 0.165265 0.345913 O\n0.398822 0.665276 0.845874 O\n0.865526 0.513679 0.338672 O\n0.365476 0.013676 0.838635 O\n",
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],
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"formula_full": "Li8 Fe4 Si12 O32",
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{
"id": "mp-1009757",
"created_at": "2022-09-04T14:41:10.497984Z",
"structure_string": "Se2\n1.0\n1.411707 -4.394991 0.000000\n1.411707 4.394991 0.000000\n0.000000 0.000000 4.642226\nSe\n2\ndirect\n0.941330 0.058670 0.250000 Se\n0.058670 0.941330 0.750000 Se\n",
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{
"id": "mp-648167",
"created_at": "2022-09-04T14:41:10.497929Z",
"structure_string": "Fe3 C8 Br16 N8\n1.0\n8.088293 0.000000 0.000000\n0.162566 9.455740 0.000000\n0.504566 2.754735 11.878464\nFe C Br N\n3 8 16 8\ndirect\n0.129575 0.750454 0.787229 Fe\n0.870425 0.249546 0.212771 Fe\n0.500000 0.500000 0.500000 Fe\n0.653223 0.188560 0.545591 C\n0.550507 0.165374 0.856649 C\n0.821198 0.635159 0.373379 C\n0.449493 0.834626 0.143351 C\n0.616417 0.528600 0.732900 C\n0.178802 0.364841 0.626621 C\n0.383583 0.471400 0.267100 C\n0.346777 0.811440 0.454409 C\n0.806318 0.488217 0.118721 Br\n0.685543 0.527893 0.870568 Br\n0.752697 0.014307 0.578126 Br\n0.360144 0.151580 0.938499 Br\n0.971877 0.870466 0.903399 Br\n0.977913 0.727034 0.630077 Br\n0.626685 0.120162 0.266522 Br\n0.022087 0.272966 0.369923 Br\n0.314457 0.472107 0.129432 Br\n0.639856 0.848420 0.061501 Br\n0.193682 0.511783 0.881279 Br\n0.247303 0.985693 0.421874 Br\n0.002472 0.718271 0.297744 Br\n0.997528 0.281729 0.702256 Br\n0.373315 0.879838 0.733478 Br\n0.028123 0.129534 0.096601 Br\n0.323067 0.822739 0.195230 N\n0.676933 0.177261 0.804770 N\n0.703401 0.582297 0.423932 N\n0.574939 0.521566 0.643704 N\n0.296599 0.417703 0.576068 N\n0.425061 0.478434 0.356296 N\n0.404933 0.694995 0.472843 N\n0.595067 0.305005 0.527157 N\n",
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{
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"created_at": "2022-09-04T14:41:10.498976Z",
"structure_string": "Ti4 P8 O36\n1.0\n5.192042 0.000000 0.000000\n0.000000 8.833902 0.000000\n0.000000 4.324349 14.998409\nTi P O\n4 8 36\ndirect\n0.750955 0.219475 0.026050 Ti\n0.749045 0.219475 0.526050 Ti\n0.249045 0.780525 0.973950 Ti\n0.250955 0.780525 0.473950 Ti\n0.258877 0.003163 0.118827 P\n0.241123 0.003163 0.618827 P\n0.741123 0.996837 0.881173 P\n0.758877 0.996837 0.381173 P\n0.733747 0.552105 0.085113 P\n0.766253 0.552105 0.585113 P\n0.266253 0.447895 0.914887 P\n0.233747 0.447895 0.414887 P\n0.307403 0.899234 0.054169 O\n0.192597 0.899234 0.554169 O\n0.692597 0.100766 0.945831 O\n0.807403 0.100766 0.445831 O\n0.986481 0.079898 0.094751 O\n0.513519 0.079898 0.594751 O\n0.013519 0.920102 0.905249 O\n0.486481 0.920102 0.405249 O\n0.454542 0.143937 0.091070 O\n0.045458 0.143937 0.591070 O\n0.545458 0.856063 0.908930 O\n0.954542 0.856063 0.408930 O\n0.282097 0.908217 0.214463 O\n0.217903 0.908217 0.714463 O\n0.717903 0.091783 0.785537 O\n0.782097 0.091783 0.285537 O\n0.937905 0.674702 0.054905 O\n0.562095 0.674702 0.554905 O\n0.062095 0.325298 0.945095 O\n0.437905 0.325298 0.445095 O\n0.456475 0.595495 0.063070 O\n0.043525 0.595495 0.563070 O\n0.543525 0.404505 0.936930 O\n0.956475 0.404505 0.436930 O\n0.808373 0.382781 0.096706 O\n0.691627 0.382781 0.596706 O\n0.191627 0.617219 0.903294 O\n0.308373 0.617219 0.403294 O\n0.730033 0.544533 0.210380 O\n0.769967 0.544533 0.710380 O\n0.269967 0.455467 0.789620 O\n0.230033 0.455467 0.289620 O\n0.211975 0.323904 0.271872 O\n0.288025 0.323904 0.771872 O\n0.788025 0.676096 0.728128 O\n0.711975 0.676096 0.228128 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-P-Ti",
"density": 2.4506447096379973,
"density_atomic": 0.06977587172613751,
"volume": 687.9168803278392,
"volume_molar": 8.630692259404839,
"formula_full": "Ti4 P8 O36",
"formula_reduced": "TiP2O9",
"formula_anonymous": "AB2C9",
"energy": -347.48118917,
"energy_per_atom": -7.239191441041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.68518917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1102301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.692000Z",
"spacegroup": 14
},
{
"id": "mp-540872",
"created_at": "2022-09-04T14:41:08.632143Z",
"structure_string": "Ag4 Sb4 O12\n1.0\n0.000000 5.211863 5.211863\n5.211863 0.000000 5.211863\n5.211863 5.211863 0.000000\nAg Sb O\n4 4 12\ndirect\n0.625000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.125000 0.125000 0.125000 Ag\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.700650 0.700650 0.299350 O\n0.299350 0.299350 0.700650 O\n0.700650 0.299350 0.700650 O\n0.299350 0.700650 0.299350 O\n0.299350 0.700650 0.700650 O\n0.700650 0.299350 0.299350 O\n0.549350 0.549350 0.950650 O\n0.950650 0.950650 0.549350 O\n0.549350 0.950650 0.549350 O\n0.950650 0.549350 0.950650 O\n0.950650 0.549350 0.549350 O\n0.549350 0.950650 0.950650 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ag-O-Sb",
"density": 6.512697115240278,
"density_atomic": 0.07063517512883613,
"volume": 283.14504725897103,
"volume_molar": 8.525696650451877,
"formula_full": "Ag4 Sb4 O12",
"formula_reduced": "AgSbO3",
"formula_anonymous": "ABC3",
"energy": -115.67974362,
"energy_per_atom": -5.783987181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -107.43574362,
"band_gap": 0.0945999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0008446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.253000Z",
"spacegroup": 227
}
]
}