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{
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"results": [
{
"id": "mp-1345647",
"created_at": "2022-09-04T14:44:11.307579Z",
"structure_string": "Sr2 Zn2 Cu2 P4 O16\n1.0\n5.607537 0.000000 0.000000\n-1.145213 6.791172 0.000000\n-2.055297 -3.402834 8.373980\nSr Zn Cu P O\n2 2 2 4 16\ndirect\n0.197261 0.744606 0.057074 Sr\n0.802739 0.255394 0.942926 Sr\n0.350510 0.744166 0.640405 Zn\n0.649490 0.255834 0.359595 Zn\n0.091333 0.299612 0.545959 Cu\n0.908667 0.700388 0.454041 Cu\n0.158633 0.186623 0.239066 P\n0.841367 0.813377 0.760934 P\n0.539661 0.724128 0.299902 P\n0.460339 0.275872 0.700098 P\n0.913826 0.666520 0.895956 O\n0.448727 0.264732 0.214535 O\n0.905888 0.046835 0.748943 O\n0.258419 0.413711 0.683431 O\n0.551273 0.735268 0.785465 O\n0.446488 0.149848 0.588763 O\n0.553512 0.850152 0.411237 O\n0.392182 0.131994 0.874158 O\n0.094112 0.953165 0.251057 O\n0.607818 0.868006 0.125842 O\n0.086174 0.333480 0.104044 O\n0.976064 0.195726 0.397043 O\n0.023936 0.804274 0.602957 O\n0.266538 0.570328 0.355730 O\n0.741581 0.586289 0.316569 O\n0.733462 0.429672 0.644270 O\n",
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"volume_molar": 7.386289943347441,
"formula_full": "Sr2 Zn2 Cu2 P4 O16",
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{
"id": "mp-1014261",
"created_at": "2022-09-04T14:44:11.883743Z",
"structure_string": "Ir2 O4\n1.0\n-1.962624 1.962624 4.890292\n1.962624 -1.962624 4.890292\n1.962624 1.962624 -4.890292\nIr O\n2 4\ndirect\n0.000000 0.000000 0.000000 Ir\n0.750000 0.250000 0.500000 Ir\n0.959604 0.459604 0.500000 O\n0.209604 0.209604 0.000000 O\n0.540396 0.040396 0.500000 O\n0.790396 0.790396 0.000000 O\n",
"nsites": 6,
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"density": 9.882715940690662,
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"volume": 75.34752541373811,
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"formula_full": "Ir2 O4",
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"formula_anonymous": "AB2",
"energy": -43.4546869,
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"updated_at": "2021-11-28T01:36:32.516000Z",
"spacegroup": 141
},
{
"id": "mp-18490",
"created_at": "2022-09-04T14:44:11.147614Z",
"structure_string": "Sr4 Sm2 Nb2 Cu4 O16\n1.0\n-2.760412 2.760412 11.830797\n2.760412 -2.760412 11.830797\n2.760412 2.760412 -11.830797\nSr Sm Nb Cu O\n4 2 2 4 16\ndirect\n0.599735 0.099735 0.500000 Sr\n0.400265 0.900265 0.500000 Sr\n0.099735 0.599735 0.500000 Sr\n0.900265 0.400265 0.500000 Sr\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.679910 0.679910 0.000000 Cu\n0.820090 0.820090 0.000000 Cu\n0.320090 0.320090 0.000000 Cu\n0.179910 0.179910 0.000000 Cu\n0.680586 0.819414 0.500000 O\n0.819414 0.319414 0.138827 O\n0.180586 0.680586 0.861173 O\n0.319414 0.180586 0.500000 O\n0.940564 0.931503 0.500000 O\n0.059436 0.068497 0.500000 O\n0.568497 0.559436 0.500000 O\n0.559436 0.059436 0.990939 O\n0.068497 0.568497 0.009061 O\n0.931503 0.431503 0.990939 O\n0.440564 0.940564 0.009061 O\n0.431503 0.440564 0.500000 O\n0.083805 0.083805 0.000000 O\n0.416195 0.416195 0.000000 O\n0.916195 0.916195 0.000000 O\n0.583805 0.583805 0.000000 O\n",
"nsites": 28,
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"elements": [
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"Nb",
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],
"chemical_system": "Cu-Nb-O-Sm-Sr",
"density": 6.203763383854236,
"density_atomic": 0.07764906383623918,
"volume": 360.5967492287044,
"volume_molar": 7.755587076620285,
"formula_full": "Sr4 Sm2 Nb2 Cu4 O16",
"formula_reduced": "Sr2SmNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -207.7227529,
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"updated_at": "2021-11-28T01:36:31.832000Z",
"spacegroup": 140
},
{
"id": "mp-1188004",
"created_at": "2022-09-04T14:44:11.149119Z",
"structure_string": "Zr2 Tc1 Rh1\n1.0\n0.000000 3.301018 3.301018\n3.301018 0.000000 3.301018\n3.301018 3.301018 0.000000\nZr Tc Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Rh-Tc-Zr",
"density": 8.848605984712282,
"density_atomic": 0.055601475701284396,
"volume": 71.94053664132515,
"volume_molar": 10.830900950099942,
"formula_full": "Zr2 Tc1 Rh1",
"formula_reduced": "Zr2TcRh",
"formula_anonymous": "ABC2",
"energy": -37.36322841,
"energy_per_atom": -9.3408071025,
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"updated_at": "2021-11-28T01:36:26.670000Z",
"spacegroup": 225
},
{
"id": "mp-1245338",
"created_at": "2022-09-04T14:44:11.153965Z",
"structure_string": "Mg16 Mn6 N18\n1.0\n0.000000 4.402291 0.000000\n7.011058 0.000000 -0.064083\n-2.018998 0.000000 -14.821236\nMg Mn N\n16 6 18\ndirect\n0.749829 0.493259 0.921808 Mg\n0.749829 0.006741 0.578192 Mg\n0.250171 0.506741 0.078192 Mg\n0.250171 0.993259 0.421808 Mg\n0.754162 0.049653 0.285585 Mg\n0.754162 0.450347 0.214415 Mg\n0.245838 0.950347 0.714415 Mg\n0.245838 0.549653 0.785585 Mg\n0.755794 0.807633 0.103351 Mg\n0.755794 0.692367 0.396649 Mg\n0.244206 0.192367 0.896649 Mg\n0.244206 0.307633 0.603351 Mg\n0.251012 0.111102 0.153135 Mg\n0.251012 0.388898 0.346865 Mg\n0.748988 0.888898 0.846865 Mg\n0.748988 0.611102 0.653135 Mg\n0.313806 0.750000 0.250000 Mn\n0.686194 0.250000 0.750000 Mn\n0.747525 0.260802 0.456264 Mn\n0.747525 0.239198 0.043736 Mn\n0.252475 0.739198 0.543736 Mn\n0.252475 0.760802 0.956264 Mn\n0.750701 0.011616 0.430576 N\n0.750701 0.488384 0.069424 N\n0.249299 0.988384 0.569424 N\n0.249299 0.511616 0.930576 N\n0.725656 0.750000 0.250000 N\n0.274344 0.250000 0.750000 N\n0.254110 0.826446 0.073689 N\n0.254110 0.673554 0.426311 N\n0.745890 0.173554 0.926311 N\n0.745890 0.326446 0.573689 N\n0.244361 0.022892 0.282401 N\n0.244361 0.477108 0.217599 N\n0.755639 0.977108 0.717599 N\n0.755639 0.522892 0.782401 N\n0.751804 0.376434 0.358319 N\n0.751804 0.123566 0.141681 N\n0.248196 0.623566 0.641681 N\n0.248196 0.876434 0.858319 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.518966730704997,
"density_atomic": 0.08733188819898138,
"volume": 458.0228462352947,
"volume_molar": 6.895695128311952,
"formula_full": "Mg16 Mn6 N18",
"formula_reduced": "Mg8(MnN3)3",
"formula_anonymous": "A3B8C9",
"energy": -257.9242732,
"energy_per_atom": -6.44810683,
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"spacegroup": 13
},
{
"id": "mp-1217790",
"created_at": "2022-09-04T14:44:05.549598Z",
"structure_string": "Ta1 Mo4 S10\n1.0\n-0.000264 5.598498 -0.001106\n-1.613477 0.931974 6.370807\n8.083983 2.798868 0.003989\nTa Mo S\n1 4 10\ndirect\n0.868305 0.499835 0.099951 Ta\n0.266785 0.499669 0.301867 Mo\n0.663440 0.499635 0.502691 Mo\n0.066192 0.499855 0.697244 Mo\n0.468933 0.499793 0.898065 Mo\n0.865577 0.255615 0.847263 S\n0.062720 0.257950 0.451162 S\n0.462005 0.258008 0.652565 S\n0.661560 0.255562 0.255217 S\n0.271579 0.255777 0.051330 S\n0.141682 0.744569 0.148788 S\n0.531445 0.744651 0.352699 S\n0.933941 0.742393 0.547519 S\n0.333391 0.742429 0.749012 S\n0.735645 0.744758 0.944726 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Ta",
"density": 5.097945140554221,
"density_atomic": 0.05201378548827898,
"volume": 288.3850859764892,
"volume_molar": 11.5779705389008,
"formula_full": "Ta1 Mo4 S10",
"formula_reduced": "Ta(Mo2S5)2",
"formula_anonymous": "AB4C10",
"energy": -115.05941371,
"energy_per_atom": -7.670627580666666,
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"updated_at": "2021-11-28T01:36:31.951000Z",
"spacegroup": 1
},
{
"id": "mp-1173211",
"created_at": "2022-09-04T14:44:05.656502Z",
"structure_string": "Sr4 La4 Cr1 Ni3 O15\n1.0\n7.597557 -0.167964 1.267421\n0.316117 3.584078 -1.354739\n-2.059444 1.018821 13.107456\nSr La Cr Ni O\n4 4 1 3 15\ndirect\n0.246240 0.652069 0.150790 Sr\n0.253760 0.347931 0.849210 Sr\n0.495644 0.639607 0.639855 Sr\n0.004356 0.360393 0.360145 Sr\n0.004704 0.637572 0.637387 La\n0.495296 0.362428 0.362613 La\n0.754132 0.648101 0.142428 La\n0.745868 0.351899 0.857572 La\n0.750000 0.000000 0.500000 Cr\n0.001208 0.996943 0.997977 Ni\n0.250000 0.000000 0.500000 Ni\n0.498792 0.003057 0.002023 Ni\n0.037777 0.494712 0.996195 O\n0.990421 0.827421 0.823324 O\n0.265200 0.839299 0.339315 O\n0.250000 0.500000 0.500000 O\n0.234800 0.160701 0.660685 O\n0.462223 0.505288 0.003805 O\n0.509579 0.172579 0.176676 O\n0.504033 0.996543 0.496264 O\n0.505795 0.837726 0.833189 O\n0.750000 0.000000 0.000000 O\n0.743574 0.832358 0.330638 O\n0.750000 0.500000 0.500000 O\n0.756426 0.167642 0.669362 O\n0.994205 0.162274 0.166811 O\n0.995967 0.003457 0.503736 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 6.0463292780765325,
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"volume": 377.3961857786211,
"volume_molar": 8.417529455725802,
"formula_full": "Sr4 La4 Cr1 Ni3 O15",
"formula_reduced": "Sr4La4Cr(NiO5)3",
"formula_anonymous": "AB3C4D4E15",
"energy": -203.83731162,
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"updated_at": "2021-11-28T01:36:32.519000Z",
"spacegroup": 10
},
{
"id": "mp-764759",
"created_at": "2022-09-04T14:44:11.160053Z",
"structure_string": "Li6 Mn5 O12\n1.0\n4.319840 2.603968 0.000000\n-4.319840 2.603968 0.000000\n0.000000 1.335998 9.451200\nLi Mn O\n6 5 12\ndirect\n0.744373 0.255627 0.500000 Li\n0.818266 0.639927 0.264406 Li\n0.688661 0.861742 0.734712 Li\n0.360073 0.181734 0.735594 Li\n0.138258 0.311339 0.265288 Li\n0.081273 0.918727 0.500000 Li\n0.927680 0.072320 0.000000 Mn\n0.580308 0.419692 0.000000 Mn\n0.479747 0.984873 0.253648 Mn\n0.015127 0.520253 0.746352 Mn\n0.420610 0.579390 0.500000 Mn\n0.826893 0.311562 0.127151 O\n0.688438 0.173107 0.872849 O\n0.913627 0.764719 0.880434 O\n0.703377 0.552674 0.618149 O\n0.740693 0.931298 0.378724 O\n0.447326 0.296623 0.381851 O\n0.595067 0.726792 0.112000 O\n0.235281 0.086373 0.119566 O\n0.351765 0.842255 0.633338 O\n0.273208 0.404933 0.888000 O\n0.068702 0.259307 0.621276 O\n0.157745 0.648235 0.366662 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 3.9698468429276836,
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"volume": 212.6279018050683,
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"formula_full": "Li6 Mn5 O12",
"formula_reduced": "Li6Mn5O12",
"formula_anonymous": "A5B6C12",
"energy": -164.90207581,
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{
"id": "mp-722281",
"created_at": "2022-09-04T14:44:05.765662Z",
"structure_string": "Pb1 N2 Cl6\n1.0\n0.000000 5.071977 5.071977\n5.071977 0.000000 5.071977\n5.071977 5.071977 0.000000\nPb N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.746725 0.746725 0.253275 Cl\n0.253275 0.746725 0.253275 Cl\n0.746725 0.253275 0.253275 Cl\n0.253275 0.253275 0.746725 Cl\n0.746725 0.253275 0.746725 Cl\n0.253275 0.746725 0.746725 Cl\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.850353884080911,
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"volume": 260.95271643670657,
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"formula_full": "Pb1 N2 Cl6",
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"formula_anonymous": "AB2C6",
"energy": -25.64205319,
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},
{
"id": "mp-1186661",
"created_at": "2022-09-04T14:44:11.168352Z",
"structure_string": "Pu1 Cl1\n1.0\n1.786377 -3.094096 0.000000\n1.786377 3.094096 0.000000\n0.000000 0.000000 4.482002\nPu Cl\n1 1\ndirect\n0.333333 0.666667 0.000000 Pu\n0.666667 0.333333 0.500000 Cl\n",
"nsites": 2,
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"formula_full": "Pu1 Cl1",
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"energy": -18.89397778,
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},
{
"id": "mp-1079246",
"created_at": "2022-09-04T14:44:19.780590Z",
"structure_string": "Zr3 Ga3 Co3\n1.0\n3.488906 -6.042963 0.000000\n3.488906 6.042963 0.000000\n0.000000 0.000000 3.323565\nZr Ga Co\n3 3 3\ndirect\n0.401772 0.401772 0.500000 Zr\n0.598228 0.000000 0.500000 Zr\n0.000000 0.598228 0.500000 Zr\n0.737183 0.737183 0.000000 Ga\n0.262817 0.000000 0.000000 Ga\n0.000000 0.262817 0.000000 Ga\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 9,
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"Co"
],
"chemical_system": "Co-Ga-Zr",
"density": 7.8159737005562,
"density_atomic": 0.06421982728022439,
"volume": 140.14363446865616,
"volume_molar": 9.377385482091503,
"formula_full": "Zr3 Ga3 Co3",
"formula_reduced": "ZrGaCo",
"formula_anonymous": "ABC",
"energy": -61.03417053,
"energy_per_atom": -6.781574503333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.03417053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.764000Z",
"spacegroup": 189
},
{
"id": "mp-978919",
"created_at": "2022-09-04T14:44:27.078526Z",
"structure_string": "Ba6 Tb2\n1.0\n4.205742 -7.284559 0.000000\n4.205742 7.284559 0.000000\n0.000000 0.000000 6.768604\nBa Tb\n6 2\ndirect\n0.171886 0.343771 0.250000 Ba\n0.656229 0.828114 0.250000 Ba\n0.171886 0.828114 0.250000 Ba\n0.828114 0.656229 0.750000 Ba\n0.343771 0.171886 0.750000 Ba\n0.828114 0.171886 0.750000 Ba\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Tb"
],
"chemical_system": "Ba-Tb",
"density": 4.571607874482213,
"density_atomic": 0.019289234480695742,
"volume": 414.7391130532542,
"volume_molar": 31.22021646855313,
"formula_full": "Ba6 Tb2",
"formula_reduced": "Ba3Tb",
"formula_anonymous": "AB3",
"energy": -19.0095121,
"energy_per_atom": -2.3761890125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.0095121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1405371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.775000Z",
"spacegroup": 194
}
]
}