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{
"id": "mp-754829",
"created_at": "2022-09-04T14:48:30.360020Z",
"structure_string": "Na8 V2 O8\n1.0\n5.809624 0.000000 0.000000\n2.140151 5.425234 0.000000\n2.874069 0.453080 8.207928\nNa V O\n8 2 8\ndirect\n0.478693 0.734507 0.566542 Na\n0.948288 0.238114 0.603250 Na\n0.521307 0.265493 0.433458 Na\n0.051712 0.761886 0.396750 Na\n0.599770 0.742438 0.180291 Na\n0.760698 0.247419 0.016828 Na\n0.239302 0.752581 0.983172 Na\n0.400230 0.257562 0.819709 Na\n0.155501 0.282283 0.242338 V\n0.844499 0.717717 0.757662 V\n0.701914 0.972790 0.622174 O\n0.165068 0.520137 0.643611 O\n0.834932 0.479863 0.356389 O\n0.298086 0.027210 0.377826 O\n0.361443 0.476001 0.199634 O\n0.149916 0.141726 0.074113 O\n0.638557 0.523999 0.800366 O\n0.850084 0.858274 0.925887 O\n",
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"spacegroup": 2
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{
"id": "mp-1074466",
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"structure_string": "Mg8 Si6\n1.0\n7.327933 -0.016140 -3.339353\n3.331730 6.178422 0.951225\n-0.036431 0.021081 6.312610\nMg Si\n8 6\ndirect\n0.458832 0.382488 0.675848 Mg\n0.154044 0.154756 0.237519 Mg\n0.786305 0.582434 0.755597 Mg\n0.458061 0.907079 0.887018 Mg\n0.540993 0.190818 0.273945 Mg\n0.173647 0.682789 0.947714 Mg\n0.943612 0.602523 0.379927 Mg\n0.948669 0.152007 0.615653 Mg\n0.198366 0.805971 0.509728 Si\n0.738670 0.403536 0.108983 Si\n0.845203 0.020279 0.170841 Si\n0.193942 0.308763 0.856702 Si\n0.555067 0.589332 0.301110 Si\n0.754650 0.967076 0.779483 Si\n",
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"elements": [
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],
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"density": 2.114649186937169,
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"volume": 285.01069565709355,
"volume_molar": 12.25981805251813,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.65430682,
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"updated_at": "2021-11-28T01:39:52.170000Z",
"spacegroup": 1
},
{
"id": "mp-1102759",
"created_at": "2022-09-04T14:48:30.722486Z",
"structure_string": "Ho4 Mn8\n1.0\n-2.532312 -4.409799 0.000000\n-2.532312 4.409799 0.000000\n0.000000 0.000000 -8.414169\nHo Mn\n4 8\ndirect\n0.666601 0.333399 0.562972 Ho\n0.333399 0.666601 0.437028 Ho\n0.333399 0.666601 0.062972 Ho\n0.666601 0.333399 0.937028 Ho\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.168657 0.336997 0.750000 Mn\n0.168387 0.831613 0.750000 Mn\n0.663003 0.831343 0.750000 Mn\n0.831343 0.663003 0.250000 Mn\n0.831613 0.168387 0.250000 Mn\n0.336997 0.168657 0.250000 Mn\n",
"nsites": 12,
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"elements": [
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"density": 9.713119088642866,
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"volume": 187.92183042032718,
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"formula_full": "Ho4 Mn8",
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"updated_at": "2021-11-28T01:39:52.167000Z",
"spacegroup": 194
},
{
"id": "mp-1247627",
"created_at": "2022-09-04T14:48:29.665641Z",
"structure_string": "Sr2 Ca6 Mn8 O23\n1.0\n7.793500 0.000000 0.000000\n0.000000 7.573374 0.000000\n0.000000 0.000000 7.641165\nSr Ca Mn O\n2 6 8 23\ndirect\n0.259048 0.258280 0.250000 Sr\n0.740952 0.258280 0.250000 Sr\n0.254242 0.263089 0.750000 Ca\n0.255601 0.749732 0.250000 Ca\n0.256560 0.734566 0.750000 Ca\n0.745758 0.263089 0.750000 Ca\n0.744399 0.749732 0.250000 Ca\n0.743440 0.734566 0.750000 Ca\n0.000000 0.993009 0.983901 Mn\n0.000000 0.993009 0.516099 Mn\n0.000000 0.503680 0.000361 Mn\n0.000000 0.503680 0.499639 Mn\n0.500000 0.000245 0.999934 Mn\n0.500000 0.000245 0.500066 Mn\n0.500000 0.505217 0.998082 Mn\n0.500000 0.505217 0.501918 Mn\n0.000000 0.924045 0.750000 O\n0.000000 0.447149 0.250000 O\n0.000000 0.557576 0.750000 O\n0.500000 0.947451 0.250000 O\n0.500000 0.056788 0.750000 O\n0.500000 0.549699 0.250000 O\n0.500000 0.455302 0.750000 O\n0.244075 0.998779 0.022501 O\n0.244075 0.998779 0.477499 O\n0.250082 0.508338 0.991892 O\n0.250082 0.508338 0.508108 O\n0.755925 0.998779 0.022501 O\n0.755925 0.998779 0.477499 O\n0.749918 0.508338 0.991892 O\n0.749918 0.508338 0.508108 O\n0.000000 0.247370 0.949172 O\n0.000000 0.247370 0.550828 O\n0.000000 0.753810 0.067081 O\n0.000000 0.753810 0.432919 O\n0.500000 0.253402 0.038272 O\n0.500000 0.253402 0.461728 O\n0.500000 0.754361 0.942816 O\n0.500000 0.754361 0.557184 O\n",
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"elements": [
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],
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"density": 4.5036490115717145,
"density_atomic": 0.08647350952873939,
"volume": 451.0051715553234,
"volume_molar": 6.964145196395142,
"formula_full": "Sr2 Ca6 Mn8 O23",
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"energy": -299.59391744,
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"updated_at": "2021-11-28T01:39:52.156000Z",
"spacegroup": 25
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{
"id": "mp-849229",
"created_at": "2022-09-04T14:48:29.850135Z",
"structure_string": "H40 N8 O40\n1.0\n7.650433 0.000000 0.000000\n0.000000 6.320250 0.000000\n0.000000 0.856768 16.834629\nH N O\n40 8 40\ndirect\n0.343386 0.193991 0.973194 H\n0.140411 0.185747 0.938363 H\n0.149749 0.701931 0.958747 H\n0.310312 0.216791 0.872843 H\n0.352201 0.680998 0.928755 H\n0.198828 0.737933 0.856373 H\n0.426924 0.443479 0.793794 H\n0.268077 0.318185 0.754942 H\n0.062716 0.821784 0.760497 H\n0.768077 0.681815 0.745058 H\n0.267462 0.806684 0.743867 H\n0.926924 0.556521 0.706206 H\n0.767462 0.193316 0.756133 H\n0.562716 0.178216 0.739503 H\n0.810312 0.783209 0.627157 H\n0.698828 0.262067 0.643627 H\n0.640411 0.814253 0.561637 H\n0.843386 0.806009 0.526806 H\n0.852201 0.319002 0.571245 H\n0.649749 0.298069 0.541253 H\n0.350251 0.701931 0.458747 H\n0.147799 0.680998 0.428755 H\n0.156614 0.193991 0.473194 H\n0.359589 0.185747 0.438363 H\n0.301172 0.737933 0.356373 H\n0.189688 0.216791 0.372843 H\n0.437284 0.821784 0.260497 H\n0.232538 0.806684 0.243867 H\n0.073076 0.443479 0.293794 H\n0.732538 0.193316 0.256133 H\n0.231923 0.318185 0.254942 H\n0.937284 0.178216 0.239503 H\n0.731923 0.681815 0.245058 H\n0.573076 0.556521 0.206206 H\n0.801172 0.262067 0.143627 H\n0.647799 0.319002 0.071245 H\n0.689688 0.783209 0.127157 H\n0.850251 0.298069 0.041253 H\n0.859589 0.814253 0.061637 H\n0.656614 0.806009 0.026806 H\n0.850836 0.236648 0.898279 N\n0.655901 0.716333 0.887332 N\n0.350836 0.763352 0.601721 N\n0.155901 0.283667 0.612668 N\n0.844099 0.716333 0.387332 N\n0.649164 0.236648 0.398279 N\n0.344099 0.283667 0.112668 N\n0.149164 0.763352 0.101721 N\n0.954275 0.234289 0.960015 O\n0.270146 0.146373 0.927186 O\n0.690250 0.239228 0.908813 O\n0.551554 0.726842 0.947789 O\n0.225242 0.652063 0.914047 O\n0.814886 0.744812 0.896476 O\n0.920890 0.236135 0.830687 O\n0.369685 0.304438 0.791810 O\n0.590310 0.678131 0.820345 O\n0.178595 0.841455 0.784724 O\n0.869685 0.695562 0.708190 O\n0.678595 0.158545 0.715276 O\n0.420890 0.763865 0.669313 O\n0.090310 0.321869 0.679655 O\n0.190250 0.760772 0.591187 O\n0.770146 0.853627 0.572814 O\n0.314886 0.255188 0.603524 O\n0.454275 0.765711 0.539985 O\n0.725242 0.347937 0.585953 O\n0.051554 0.273158 0.552211 O\n0.948446 0.726842 0.447789 O\n0.274758 0.652063 0.414047 O\n0.545725 0.234289 0.460015 O\n0.685114 0.744812 0.396476 O\n0.229854 0.146373 0.427186 O\n0.809750 0.239228 0.408813 O\n0.909690 0.678131 0.320345 O\n0.579110 0.236135 0.330687 O\n0.321405 0.841455 0.284724 O\n0.130315 0.304438 0.291810 O\n0.821405 0.158545 0.215276 O\n0.409690 0.321869 0.179655 O\n0.630315 0.695562 0.208190 O\n0.079110 0.763865 0.169313 O\n0.185114 0.255188 0.103524 O\n0.774758 0.347937 0.085953 O\n0.448446 0.273158 0.052211 O\n0.309750 0.760772 0.091187 O\n0.729854 0.853627 0.072814 O\n0.045725 0.765711 0.039985 O\n",
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"formula_full": "H40 N8 O40",
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{
"id": "mp-972117",
"created_at": "2022-09-04T14:48:31.130281Z",
"structure_string": "Sr4 Te4 O12\n1.0\n7.277201 0.000000 0.000000\n0.000000 6.930232 0.000000\n0.000000 5.261549 7.064170\nSr Te O\n4 4 12\ndirect\n0.627588 0.136397 0.132004 Sr\n0.127588 0.863603 0.367996 Sr\n0.372412 0.863603 0.867996 Sr\n0.872412 0.136397 0.632004 Sr\n0.830393 0.629888 0.105505 Te\n0.330393 0.370112 0.394495 Te\n0.169607 0.370112 0.894495 Te\n0.669607 0.629888 0.605505 Te\n0.818709 0.910764 0.479815 O\n0.318709 0.089236 0.020185 O\n0.181291 0.089236 0.520185 O\n0.681291 0.910764 0.979815 O\n0.906105 0.606183 0.321887 O\n0.406105 0.393817 0.178113 O\n0.093895 0.393817 0.678113 O\n0.593895 0.606183 0.821887 O\n0.031131 0.779309 0.938402 O\n0.531131 0.220691 0.561598 O\n0.968869 0.220691 0.061598 O\n0.468869 0.779309 0.438402 O\n",
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"formula_full": "Sr4 Te4 O12",
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{
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"structure_string": "Ba1 Eu1 Dy1 Sn1 O6\n1.0\n0.000000 -4.259306 -4.259306\n4.259306 -0.000000 -4.259306\n4.259306 -4.259306 0.000000\nBa Eu Dy Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Sn\n0.741526 0.258474 0.258474 O\n0.258474 0.741526 0.741526 O\n0.741526 0.258474 0.741526 O\n0.258474 0.741526 0.258474 O\n0.741526 0.741526 0.258474 O\n0.258474 0.258474 0.741526 O\n",
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"formula_full": "Ba1 Eu1 Dy1 Sn1 O6",
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{
"id": "mp-1105162",
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"structure_string": "Ba1 Fe2 P2 O8\n1.0\n-2.414380 -4.293324 -0.031340\n2.411909 -4.291794 0.042865\n0.119883 -2.873072 8.079291\nBa Fe P O\n1 2 2 8\ndirect\n0.000067 0.999913 0.000082 Ba\n0.180490 0.182401 0.493368 Fe\n0.819303 0.817594 0.506620 Fe\n0.578677 0.572389 0.276681 P\n0.421300 0.427630 0.723391 P\n0.645233 0.631567 0.087171 O\n0.355123 0.368671 0.912774 O\n0.564256 0.850878 0.336235 O\n0.852024 0.239203 0.350968 O\n0.249596 0.567560 0.335711 O\n0.435752 0.148820 0.664016 O\n0.147853 0.760690 0.649037 O\n0.750326 0.432685 0.663946 O\n",
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"formula_full": "Ba1 Fe2 P2 O8",
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{
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"structure_string": "Rb4 U2 Te6\n1.0\n7.143866 4.121198 0.000000\n-7.143866 4.121198 0.000000\n0.000000 2.773941 8.611619\nRb U Te\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Rb\n0.656502 0.343498 0.500000 Rb\n0.343498 0.656502 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.832357 0.167643 0.000000 U\n0.167643 0.832357 0.000000 U\n0.809534 0.809534 0.200702 Te\n0.190466 0.190466 0.799298 Te\n0.431711 0.053500 0.203333 Te\n0.568289 0.946500 0.796667 Te\n0.946500 0.568289 0.796667 Te\n0.053500 0.431711 0.203333 Te\n",
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{
"id": "mp-1094968",
"created_at": "2022-09-04T14:48:30.222837Z",
"structure_string": "Y3 Mg1\n1.0\n3.563405 0.000000 0.000000\n0.000000 5.627149 0.000000\n0.000000 0.000000 6.081947\nY Mg\n3 1\ndirect\n0.000000 0.000000 0.001657 Y\n0.500000 0.000000 0.496245 Y\n0.500000 0.500000 0.839045 Y\n0.000000 0.500000 0.329718 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.962593365400241,
"density_atomic": 0.03279923844984385,
"volume": 121.95405104044552,
"volume_molar": 18.360611540444683,
"formula_full": "Y3 Mg1",
"formula_reduced": "Y3Mg",
"formula_anonymous": "AB3",
"energy": -20.84175256,
"energy_per_atom": -5.21043814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.84175256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1917308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.036000Z",
"spacegroup": 25
},
{
"id": "mp-1182642",
"created_at": "2022-09-04T14:48:30.587963Z",
"structure_string": "Cd2 Sn2 O6\n1.0\n2.378118 0.027657 6.268441\n-5.201606 4.923300 4.557512\n-2.600780 -1.970954 -0.822580\nCd Sn O\n2 2 6\ndirect\n0.294498 0.663557 0.047630 Cd\n0.705502 0.336443 0.952370 Cd\n0.669068 0.830978 0.922242 Sn\n0.330932 0.169022 0.077758 Sn\n0.898263 0.781612 0.653158 O\n0.597852 0.088530 0.848325 O\n0.424243 0.380745 0.170050 O\n0.101737 0.218388 0.346842 O\n0.402148 0.911470 0.151675 O\n0.575757 0.619255 0.829950 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-O-Sn",
"density": 5.949277673370609,
"density_atomic": 0.06417936777861268,
"volume": 155.81331424913833,
"volume_molar": 9.383297106904246,
"formula_full": "Cd2 Sn2 O6",
"formula_reduced": "CdSnO3",
"formula_anonymous": "ABC3",
"energy": -57.20829872,
"energy_per_atom": -5.720829872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.08629872,
"band_gap": 0.7079,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.006000Z",
"spacegroup": 11
},
{
"id": "mp-1235116",
"created_at": "2022-09-04T14:48:29.862465Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.840091 0.000850 -0.141222\n0.000784 5.962943 -0.039225\n-0.167091 -0.056521 8.344451\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.942535 0.430080 0.790274 Sr\n0.513088 0.952718 0.742961 Sr\n0.482141 0.043298 0.243319 Sr\n0.001353 0.547974 0.233894 Sr\n0.151671 0.583952 0.560344 Li\n0.476774 0.499810 0.996792 Tb\n0.008847 0.019427 0.494895 Tb\n0.986009 0.994765 0.000887 Ru\n0.529508 0.499964 0.492285 Ru\n0.709249 0.198419 0.962946 O\n0.825727 0.677343 0.540487 O\n0.252008 0.790933 0.041752 O\n0.232730 0.316902 0.449184 O\n0.780882 0.726105 0.962426 O\n0.700740 0.222168 0.545676 O\n0.183146 0.271443 0.041261 O\n0.325796 0.791986 0.458267 O\n0.418390 0.526005 0.723305 O\n0.062909 0.015418 0.770184 O\n0.581836 0.481475 0.263602 O\n0.917994 0.982731 0.232135 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Tb",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru-Sr-Tb",
"density": 6.114243882147329,
"density_atomic": 0.07230543574032798,
"volume": 290.4345957531843,
"volume_molar": 8.328752462854164,
"formula_full": "Sr4 Li1 Tb2 Ru2 O12",
"formula_reduced": "Sr4LiTb2(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -153.4645288,
"energy_per_atom": -7.307834704761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.2205288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1813781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.976000Z",
"spacegroup": 1
}
]
}