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{
"id": "mp-560506",
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"structure_string": "Na4 Ti4 P8 O28\n1.0\n5.313623 0.000000 0.000000\n0.000000 8.810780 0.000000\n0.000000 6.117421 12.042782\nNa Ti P O\n4 4 8 28\ndirect\n0.770386 0.446388 0.189797 Na\n0.729614 0.446388 0.689797 Na\n0.229614 0.553612 0.810203 Na\n0.270386 0.553612 0.310203 Na\n0.264329 0.737260 0.528711 Ti\n0.764329 0.262740 0.971289 Ti\n0.735671 0.262740 0.471289 Ti\n0.235671 0.737260 0.028711 Ti\n0.221680 0.316517 0.615291 P\n0.778320 0.683483 0.384709 P\n0.721680 0.683483 0.884709 P\n0.755344 0.832890 0.145256 P\n0.744656 0.832890 0.645256 P\n0.244656 0.167110 0.854744 P\n0.255344 0.167110 0.354744 P\n0.278320 0.316517 0.115291 P\n0.903475 0.705318 0.963484 O\n0.403475 0.294682 0.536516 O\n0.056075 0.692922 0.411503 O\n0.596525 0.705318 0.463484 O\n0.243966 0.981491 0.441778 O\n0.487498 0.748402 0.653146 O\n0.281302 0.161043 0.737090 O\n0.556075 0.307078 0.088497 O\n0.987498 0.251598 0.846854 O\n0.096525 0.294682 0.036516 O\n0.256034 0.981491 0.941778 O\n0.540021 0.725906 0.134317 O\n0.012502 0.748402 0.153146 O\n0.443925 0.692922 0.911503 O\n0.726122 0.521052 0.370819 O\n0.273878 0.478948 0.629181 O\n0.226122 0.478948 0.129181 O\n0.943925 0.307078 0.588497 O\n0.959979 0.725906 0.634317 O\n0.773878 0.521052 0.870819 O\n0.743966 0.018509 0.058222 O\n0.040021 0.274094 0.365683 O\n0.218698 0.161043 0.237090 O\n0.781302 0.838957 0.762910 O\n0.459979 0.274094 0.865683 O\n0.512502 0.251598 0.346854 O\n0.756034 0.018509 0.558222 O\n0.718698 0.838957 0.262910 O\n",
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{
"id": "mp-10626",
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{
"id": "mp-1218852",
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"structure_string": "Sr4 Ca2 Sn10\n1.0\n4.298783 -5.266510 0.000000\n4.298783 5.266510 0.000000\n0.000000 0.000000 10.871281\nSr Ca Sn\n4 2 10\ndirect\n0.297147 0.702853 0.000000 Sr\n0.297147 0.702853 0.500000 Sr\n0.702853 0.297147 0.000000 Sr\n0.702853 0.297147 0.500000 Sr\n0.858005 0.858005 0.250000 Ca\n0.141995 0.141995 0.750000 Ca\n0.185501 0.185501 0.049902 Sn\n0.814499 0.814499 0.950098 Sn\n0.185501 0.185501 0.450098 Sn\n0.814499 0.814499 0.549902 Sn\n0.414555 0.007355 0.250000 Sn\n0.992645 0.585445 0.750000 Sn\n0.585445 0.992645 0.750000 Sn\n0.007355 0.414555 0.250000 Sn\n0.464920 0.464920 0.250000 Sn\n0.535080 0.535080 0.750000 Sn\n",
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{
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"structure_string": "Ce4 Mn6 Al2\n1.0\n2.692558 -4.663647 0.000000\n2.692558 4.663647 0.000000\n0.000000 0.000000 8.451717\nCe Mn Al\n4 6 2\ndirect\n0.333333 0.666667 0.429039 Ce\n0.666667 0.333333 0.570961 Ce\n0.666667 0.333333 0.929039 Ce\n0.333333 0.666667 0.070961 Ce\n0.829101 0.170899 0.250000 Mn\n0.829101 0.658203 0.250000 Mn\n0.341797 0.170899 0.250000 Mn\n0.170899 0.829101 0.750000 Mn\n0.170899 0.341797 0.750000 Mn\n0.658203 0.829101 0.750000 Mn\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n",
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"formula_full": "Ce4 Mn6 Al2",
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{
"id": "mp-699375",
"created_at": "2022-09-04T14:45:18.557457Z",
"structure_string": "Co8 As3 O16\n1.0\n3.081091 5.236916 0.000000\n-3.081091 5.236916 0.000000\n0.000000 3.424234 9.302722\nCo As O\n8 3 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.735090 0.254394 0.255251 Co\n0.254394 0.735090 0.255251 Co\n0.747820 0.747820 0.267127 Co\n0.252180 0.252180 0.732873 Co\n0.745606 0.264910 0.744749 Co\n0.264910 0.745606 0.744749 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 As\n0.810813 0.810813 0.581095 As\n0.189187 0.189187 0.418905 As\n0.874563 0.874563 0.391175 O\n0.325522 0.903635 0.883764 O\n0.903635 0.325522 0.883764 O\n0.892036 0.892036 0.883119 O\n0.632925 0.632925 0.135313 O\n0.365069 0.365069 0.368462 O\n0.365655 0.896387 0.365406 O\n0.896387 0.365655 0.365406 O\n0.103613 0.634345 0.634594 O\n0.634345 0.103613 0.634594 O\n0.634931 0.634931 0.631538 O\n0.367075 0.367075 0.864687 O\n0.107964 0.107964 0.116881 O\n0.096365 0.674478 0.116236 O\n0.674478 0.096365 0.116236 O\n0.125437 0.125437 0.608825 O\n",
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"formula_full": "Co8 As3 O16",
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{
"id": "mp-569871",
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"structure_string": "Tm6 Co1 Bi2\n1.0\n4.133707 -7.159791 0.000000\n4.133707 7.159791 0.000000\n0.000000 0.000000 4.057167\nTm Co Bi\n6 1 2\ndirect\n0.000000 0.610120 0.500000 Tm\n0.230787 0.000000 0.000000 Tm\n0.389880 0.389880 0.500000 Tm\n0.000000 0.230787 0.000000 Tm\n0.769213 0.769213 0.000000 Tm\n0.610120 0.000000 0.500000 Tm\n0.000000 0.000000 0.500000 Co\n0.666667 0.333333 0.000000 Bi\n0.333333 0.666667 0.000000 Bi\n",
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{
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"structure_string": "Na12 Fe8 Se16\n1.0\n6.975821 0.000000 0.000000\n0.000000 10.835175 0.000000\n0.000000 0.000000 11.261086\nNa Fe Se\n12 8 16\ndirect\n0.074572 0.250000 0.756401 Na\n0.574572 0.250000 0.743599 Na\n0.925428 0.750000 0.243599 Na\n0.425428 0.750000 0.256401 Na\n0.051081 0.418685 0.141018 Na\n0.551081 0.081315 0.358982 Na\n0.948919 0.918685 0.858982 Na\n0.448919 0.581315 0.641018 Na\n0.948919 0.581315 0.858982 Na\n0.448919 0.918685 0.641018 Na\n0.051081 0.081315 0.141018 Na\n0.551081 0.418685 0.358982 Na\n0.046321 0.372556 0.471195 Fe\n0.546321 0.127444 0.028805 Fe\n0.953679 0.872556 0.528805 Fe\n0.453679 0.627444 0.971195 Fe\n0.953679 0.627444 0.528805 Fe\n0.453679 0.872556 0.971195 Fe\n0.046321 0.127444 0.471195 Fe\n0.546321 0.372556 0.028805 Fe\n0.313218 0.250000 0.539106 Se\n0.813218 0.250000 0.960894 Se\n0.686782 0.750000 0.460894 Se\n0.186782 0.750000 0.039106 Se\n0.378917 0.250000 0.171132 Se\n0.878917 0.250000 0.328868 Se\n0.621083 0.750000 0.828868 Se\n0.121083 0.750000 0.671132 Se\n0.171950 0.554817 0.376938 Se\n0.671950 0.945183 0.123062 Se\n0.828050 0.054817 0.623062 Se\n0.328050 0.445183 0.876938 Se\n0.828050 0.445183 0.623062 Se\n0.328050 0.054817 0.876938 Se\n0.171950 0.945183 0.376938 Se\n0.671950 0.554817 0.123062 Se\n",
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{
"id": "mp-765577",
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"structure_string": "Li6 Cr5 Cu1 O12\n1.0\n2.537472 4.413507 -0.195025\n-2.537472 4.413508 0.194998\n-0.733360 -0.000034 9.972563\nLi Cr Cu O\n6 5 1 12\ndirect\n0.114344 0.885633 0.251288 Li\n0.220704 0.448234 0.742188 Li\n0.551730 0.779323 0.742154 Li\n0.448224 0.220704 0.257802 Li\n0.779309 0.551730 0.257828 Li\n0.885642 0.114345 0.748708 Li\n0.833412 0.833428 0.500008 Cr\n0.499991 0.499982 0.500017 Cr\n0.166559 0.166563 0.500005 Cr\n0.666717 0.666703 0.000004 Cr\n0.333304 0.333332 0.999994 Cr\n0.000087 0.000079 0.999986 Cu\n0.198526 0.801459 0.610474 O\n0.698423 0.964459 0.111844 O\n0.035558 0.301587 0.111859 O\n0.134995 0.531476 0.389319 O\n0.468501 0.864991 0.389317 O\n0.377458 0.622529 0.113839 O\n0.622533 0.377449 0.886151 O\n0.531467 0.134993 0.610702 O\n0.864999 0.468511 0.610706 O\n0.964462 0.698419 0.888145 O\n0.301601 0.035548 0.888126 O\n0.801457 0.198522 0.389534 O\n",
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{
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"structure_string": "Yb1 Zn1 Au2\n1.0\n0.000000 3.405001 3.405001\n3.405001 0.000000 3.405001\n3.405001 3.405001 0.000000\nYb Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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"structure_string": "Li2 Fe1 W1 O6\n1.0\n0.004437 2.866772 -4.204682\n-5.422882 -0.008266 -0.000108\n-2.402113 4.517256 0.041831\nLi Fe W O\n2 1 1 6\ndirect\n0.290096 0.874633 0.419461 Li\n0.789631 0.367955 0.421608 Li\n0.005509 0.010731 0.990108 Fe\n0.504445 0.510088 0.992852 W\n0.125700 0.222625 0.148735 O\n0.729132 0.227164 0.899147 O\n0.372544 0.229909 0.493422 O\n0.612524 0.716389 0.521312 O\n0.236915 0.724624 0.143959 O\n0.869101 0.722678 0.898198 O\n",
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{
"id": "mp-1223885",
"created_at": "2022-09-04T14:45:09.399113Z",
"structure_string": "K1 Th2 Te6\n1.0\n2.223283 -12.014341 0.000000\n2.223283 12.014341 0.000000\n0.000000 0.000000 6.170214\nK Th Te\n1 2 6\ndirect\n0.503731 0.496269 0.500000 K\n0.321394 0.678606 0.500000 Th\n0.678783 0.321217 0.000000 Th\n0.725236 0.274764 0.500000 Te\n0.274638 0.725362 0.000000 Te\n0.896465 0.103535 0.250784 Te\n0.103794 0.896206 0.246571 Te\n0.896465 0.103535 0.749216 Te\n0.103794 0.896206 0.753429 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Th",
"Te"
],
"chemical_system": "K-Te-Th",
"density": 6.391585276644752,
"density_atomic": 0.027303453679275724,
"volume": 329.6286288804304,
"volume_molar": 22.056333351597264,
"formula_full": "K1 Th2 Te6",
"formula_reduced": "K(ThTe3)2",
"formula_anonymous": "AB2C6",
"energy": -47.22028555999999,
"energy_per_atom": -5.246698395555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.68828556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.274000Z",
"spacegroup": 38
},
{
"id": "mp-1016240",
"created_at": "2022-09-04T14:45:09.409341Z",
"structure_string": "Mg3 C1\n1.0\n3.895058 0.000000 0.000000\n0.000000 3.895058 0.000000\n0.000000 0.000000 4.969680\nMg C\n3 1\ndirect\n0.500000 0.000000 0.827897 Mg\n0.500000 0.500000 0.301464 Mg\n0.000000 0.500000 0.827897 Mg\n0.000000 0.000000 0.038341 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"C"
],
"chemical_system": "C-Mg",
"density": 1.8703890422916327,
"density_atomic": 0.05305223786219868,
"volume": 75.39738493953561,
"volume_molar": 11.35134162604469,
"formula_full": "Mg3 C1",
"formula_reduced": "Mg3C",
"formula_anonymous": "AB3",
"energy": -11.29187524,
"energy_per_atom": -2.82296881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.29187524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.284000Z",
"spacegroup": 99
}
]
}