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{
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"results": [
{
"id": "mp-1238782",
"created_at": "2022-09-04T14:39:38.440354Z",
"structure_string": "Cr16 Hg8 S32\n1.0\n11.734095 0.000000 0.000000\n0.000000 7.458755 0.000000\n0.000000 0.000000 12.004387\nCr Hg S\n16 8 32\ndirect\n0.117200 0.866698 0.698583 Cr\n0.882800 0.133302 0.198583 Cr\n0.382800 0.866698 0.198583 Cr\n0.617200 0.133302 0.698583 Cr\n0.128877 0.355861 0.324552 Cr\n0.871123 0.644139 0.824552 Cr\n0.371123 0.355861 0.824552 Cr\n0.628877 0.644139 0.324552 Cr\n0.156146 0.625913 0.944063 Cr\n0.843854 0.374087 0.444063 Cr\n0.343854 0.625913 0.444063 Cr\n0.656146 0.374087 0.944063 Cr\n0.140573 0.127961 0.999761 Cr\n0.859427 0.872039 0.499761 Cr\n0.359427 0.127961 0.499761 Cr\n0.640573 0.872039 0.999761 Cr\n0.084134 0.374970 0.663224 Hg\n0.915866 0.625030 0.163224 Hg\n0.415866 0.374970 0.163224 Hg\n0.584134 0.625030 0.663224 Hg\n0.119544 0.882400 0.331337 Hg\n0.880456 0.117600 0.831337 Hg\n0.380456 0.882400 0.831337 Hg\n0.619544 0.117600 0.331337 Hg\n0.024823 0.842688 0.876979 S\n0.975177 0.157312 0.376979 S\n0.475177 0.842688 0.376979 S\n0.524823 0.157312 0.876979 S\n0.040866 0.321369 0.143241 S\n0.959134 0.678631 0.643241 S\n0.459134 0.321369 0.643241 S\n0.540866 0.678631 0.143241 S\n0.012161 0.427224 0.878650 S\n0.987839 0.572776 0.378650 S\n0.487839 0.427224 0.378650 S\n0.512161 0.572776 0.878650 S\n0.020285 0.932522 0.132198 S\n0.979715 0.067478 0.632198 S\n0.479715 0.932522 0.632198 S\n0.520285 0.067478 0.132198 S\n0.232348 0.871620 0.529919 S\n0.767652 0.128380 0.029919 S\n0.267652 0.871620 0.029919 S\n0.732348 0.128380 0.529919 S\n0.227995 0.376608 0.498506 S\n0.772005 0.623392 0.998506 S\n0.272005 0.376608 0.998506 S\n0.727995 0.623392 0.498506 S\n0.213330 0.126014 0.803462 S\n0.786670 0.873986 0.303462 S\n0.286670 0.126014 0.303462 S\n0.713330 0.873986 0.803462 S\n0.242341 0.616854 0.772526 S\n0.757659 0.383146 0.272526 S\n0.257659 0.616854 0.272526 S\n0.742341 0.383146 0.772526 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 5.472839984760757,
"density_atomic": 0.05330059991748178,
"volume": 1050.6448348929907,
"volume_molar": 11.298448365165267,
"formula_full": "Cr16 Hg8 S32",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -322.64332987,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -306.54732987,
"band_gap": 0.1051999999999999,
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"is_magnetic": true,
"total_magnetization": 47.9986932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.467000Z",
"spacegroup": 29
},
{
"id": "mp-1238807",
"created_at": "2022-09-04T14:42:59.724611Z",
"structure_string": "Cr8 Hg4 S16\n1.0\n6.538451 -0.032308 0.515269\n-0.097404 7.633994 1.111214\n-0.119071 -0.104363 12.378249\nCr Hg S\n8 4 16\ndirect\n0.144476 0.702865 0.700083 Cr\n0.855524 0.297135 0.299917 Cr\n0.250643 0.887777 0.999234 Cr\n0.749357 0.112223 0.000766 Cr\n0.359637 0.543461 0.299085 Cr\n0.640363 0.456539 0.700915 Cr\n0.366460 0.054276 0.295127 Cr\n0.633540 0.945724 0.704873 Cr\n0.129837 0.201507 0.698196 Hg\n0.870163 0.798493 0.301804 Hg\n0.250712 0.380110 0.001573 Hg\n0.749288 0.619890 0.998427 Hg\n0.130523 0.689617 0.880024 S\n0.869477 0.310383 0.119976 S\n0.084308 0.135348 0.905821 S\n0.915692 0.864652 0.094179 S\n0.237869 0.786786 0.368280 S\n0.762131 0.213214 0.631720 S\n0.180079 0.284071 0.356817 S\n0.819921 0.715929 0.643183 S\n0.327111 0.943002 0.628559 S\n0.672889 0.056998 0.371441 S\n0.324806 0.488492 0.630740 S\n0.675194 0.511508 0.369260 S\n0.422183 0.070459 0.111734 S\n0.577817 0.929541 0.888266 S\n0.369528 0.623046 0.114304 S\n0.630472 0.376954 0.885696 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 4.64421246066758,
"density_atomic": 0.04523050390420786,
"volume": 619.0512504415216,
"volume_molar": 13.314334885045911,
"formula_full": "Cr8 Hg4 S16",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -162.15657216,
"energy_per_atom": -5.791306148571429,
"energy_above_hull": null,
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"energy_uncorrected": -154.10857216,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.410000Z",
"spacegroup": 2
},
{
"id": "mp-1238784",
"created_at": "2022-09-04T14:46:57.697471Z",
"structure_string": "Cr2 Hg1 S4\n1.0\n3.584455 0.000000 0.000000\n0.000000 6.030998 0.000000\n0.000000 1.485131 6.725468\nCr Hg S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Hg\n0.000000 0.791159 0.686631 S\n0.500000 0.290927 0.693495 S\n0.500000 0.709073 0.306505 S\n0.000000 0.208841 0.313369 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 4.943606169919232,
"density_atomic": 0.04814633268032194,
"volume": 145.39009744476334,
"volume_molar": 12.50799474174973,
"formula_full": "Cr2 Hg1 S4",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -41.49769648,
"energy_per_atom": -5.9282423542857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -39.48569648,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9553538,
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"updated_at": "2021-11-28T01:37:46.048000Z",
"spacegroup": 10
},
{
"id": "mp-15973",
"created_at": "2022-09-04T14:40:58.972668Z",
"structure_string": "Cr4 Hg2 S8\n1.0\n0.000000 5.173024 5.173024\n5.173024 0.000000 5.173024\n5.173024 5.173024 0.000000\nCr Hg S\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.392063 0.823811 0.392063 S\n0.857937 0.857937 0.426189 S\n0.857937 0.857937 0.857937 S\n0.426189 0.857937 0.857937 S\n0.392063 0.392063 0.392063 S\n0.823811 0.392063 0.392063 S\n0.857937 0.426189 0.857937 S\n0.392063 0.392063 0.823811 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 5.1921258821459935,
"density_atomic": 0.050566693916881164,
"volume": 276.8620788816539,
"volume_molar": 11.90930292951102,
"formula_full": "Cr4 Hg2 S8",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -84.26755004,
"energy_per_atom": -6.0191107171428575,
"energy_above_hull": null,
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"energy_uncorrected": -80.24355004,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.501000Z",
"spacegroup": 227
},
{
"id": "mp-1238794",
"created_at": "2022-09-04T14:47:17.261639Z",
"structure_string": "Cr8 Hg4 S16\n1.0\n12.462202 0.000000 0.000000\n0.000000 3.559092 0.000000\n0.000000 0.000000 11.736484\nCr Hg S\n8 4 16\ndirect\n0.090354 0.250000 0.083723 Cr\n0.909646 0.750000 0.916277 Cr\n0.409646 0.750000 0.583723 Cr\n0.590354 0.250000 0.416277 Cr\n0.174473 0.250000 0.707790 Cr\n0.825527 0.750000 0.292210 Cr\n0.325527 0.750000 0.207790 Cr\n0.674473 0.250000 0.792210 Cr\n0.133304 0.750000 0.419968 Hg\n0.866696 0.250000 0.580032 Hg\n0.366696 0.250000 0.919968 Hg\n0.633304 0.750000 0.080032 Hg\n0.073284 0.750000 0.623808 S\n0.926716 0.250000 0.376192 S\n0.426716 0.250000 0.123808 S\n0.573284 0.750000 0.876192 S\n0.039421 0.250000 0.880128 S\n0.960579 0.750000 0.119872 S\n0.460579 0.750000 0.380128 S\n0.539421 0.250000 0.619872 S\n0.193800 0.250000 0.262500 S\n0.806200 0.750000 0.737500 S\n0.306200 0.750000 0.762500 S\n0.693800 0.250000 0.237500 S\n0.210945 0.750000 0.047229 S\n0.789055 0.250000 0.952771 S\n0.289055 0.250000 0.547229 S\n0.710945 0.750000 0.452771 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 5.522893551456507,
"density_atomic": 0.05378807719442062,
"volume": 520.5614600944391,
"volume_molar": 11.196051381856552,
"formula_full": "Cr8 Hg4 S16",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -164.69363918,
"energy_per_atom": -5.881915685,
"energy_above_hull": null,
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"energy_uncorrected": -156.64563918,
"band_gap": 0.1654,
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"updated_at": "2021-11-28T01:38:03.984000Z",
"spacegroup": 62
},
{
"id": "mp-1238890",
"created_at": "2022-09-04T14:47:16.480420Z",
"structure_string": "Cr2 Hg1 S4\n1.0\n1.495963 9.027322 0.000000\n-1.495963 9.027322 0.000000\n0.000000 0.857354 5.457887\nCr Hg S\n2 1 4\ndirect\n0.754138 0.754138 0.195866 Cr\n0.245862 0.245862 0.804134 Cr\n0.500000 0.500000 0.500000 Hg\n0.340873 0.340873 0.026770 S\n0.659127 0.659127 0.973230 S\n0.818385 0.818385 0.538637 S\n0.181615 0.181615 0.461363 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.875783033555092,
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"volume": 147.41250335108234,
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"formula_full": "Cr2 Hg1 S4",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -41.4265324,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:03.424000Z",
"spacegroup": 12
},
{
"id": "mp-1238836",
"created_at": "2022-09-04T14:46:09.121422Z",
"structure_string": "Cr8 Hg4 S16\n1.0\n3.523853 0.000000 0.000000\n0.000000 11.204656 0.000000\n0.000000 0.000000 12.853769\nCr Hg S\n8 4 16\ndirect\n0.250000 0.054255 0.112624 Cr\n0.750000 0.945745 0.887376 Cr\n0.750000 0.445745 0.612624 Cr\n0.250000 0.554255 0.387376 Cr\n0.250000 0.088168 0.593656 Cr\n0.750000 0.911832 0.406344 Cr\n0.750000 0.411832 0.093656 Cr\n0.250000 0.588168 0.906344 Cr\n0.250000 0.241253 0.320270 Hg\n0.750000 0.758747 0.679730 Hg\n0.750000 0.258747 0.820270 Hg\n0.250000 0.741253 0.179730 Hg\n0.750000 0.047574 0.713248 S\n0.250000 0.952426 0.286752 S\n0.250000 0.452426 0.213248 S\n0.750000 0.547574 0.786752 S\n0.250000 0.082147 0.932155 S\n0.750000 0.917853 0.067845 S\n0.750000 0.417853 0.432155 S\n0.250000 0.582147 0.567845 S\n0.750000 0.113176 0.463628 S\n0.250000 0.886824 0.536372 S\n0.250000 0.386824 0.963628 S\n0.750000 0.613176 0.036372 S\n0.750000 0.198719 0.148034 S\n0.250000 0.801281 0.851966 S\n0.250000 0.301281 0.648034 S\n0.750000 0.698719 0.351966 S\n",
"nsites": 28,
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"elements": [
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"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 5.6648952405926085,
"density_atomic": 0.055171047506237775,
"volume": 507.5125680155747,
"volume_molar": 10.915400435924516,
"formula_full": "Cr8 Hg4 S16",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -164.52284694,
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"updated_at": "2021-11-28T01:37:16.435000Z",
"spacegroup": 62
},
{
"id": "mp-559125",
"created_at": "2022-09-04T14:43:07.180572Z",
"structure_string": "Cr6 Hg3 O21\n1.0\n3.808897 -6.597202 0.000000\n3.808897 6.597202 0.000000\n0.000000 0.000000 9.664560\nCr Hg O\n6 3 21\ndirect\n0.420365 0.075579 0.991014 Cr\n0.983945 0.238292 0.332297 Cr\n0.254346 0.016055 0.665631 Cr\n0.655215 0.579635 0.324348 Cr\n0.761708 0.745654 0.998964 Cr\n0.924421 0.344785 0.657681 Cr\n0.597470 0.686393 0.663168 Hg\n0.088923 0.402530 0.996501 Hg\n0.313607 0.911077 0.329834 Hg\n0.875659 0.619121 0.973672 O\n0.104329 0.418438 0.785160 O\n0.016413 0.944761 0.661139 O\n0.380879 0.256538 0.640339 O\n0.043703 0.357486 0.496863 O\n0.378092 0.259574 0.016237 O\n0.740426 0.118518 0.682904 O\n0.313783 0.956297 0.830196 O\n0.314109 0.895671 0.118494 O\n0.580762 0.690729 0.874385 O\n0.928348 0.983587 0.994472 O\n0.642514 0.686217 0.163529 O\n0.055239 0.071652 0.327806 O\n0.504048 0.338256 0.320931 O\n0.309271 0.890033 0.541052 O\n0.109967 0.419238 0.207718 O\n0.881482 0.621908 0.349570 O\n0.581562 0.685891 0.451827 O\n0.834208 0.495952 0.654265 O\n0.661744 0.165792 0.987598 O\n0.743462 0.124341 0.307006 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 4.2726329941197925,
"density_atomic": 0.06176609738224659,
"volume": 485.70334328137255,
"volume_molar": 9.749913002810086,
"formula_full": "Cr6 Hg3 O21",
"formula_reduced": "Cr2HgO7",
"formula_anonymous": "AB2C7",
"energy": -204.24440467,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.576000Z",
"spacegroup": 145
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{
"id": "mp-21074",
"created_at": "2022-09-04T14:41:03.812712Z",
"structure_string": "Cr4 Hg2 O8\n1.0\n0.000000 4.425608 4.425608\n4.425608 0.000000 4.425608\n4.425608 4.425608 0.000000\nCr Hg O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.395800 0.395800 0.395800 O\n0.437400 0.854200 0.854200 O\n0.854200 0.854200 0.437400 O\n0.854200 0.437400 0.854200 O\n0.395800 0.395800 0.812600 O\n0.395800 0.812600 0.395800 O\n0.854200 0.854200 0.854200 O\n0.812600 0.395800 0.395800 O\n",
"nsites": 14,
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"elements": [
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"Hg",
"O"
],
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"density_atomic": 0.08075682006809787,
"volume": 173.35997118502877,
"volume_molar": 7.457129633041338,
"formula_full": "Cr4 Hg2 O8",
"formula_reduced": "Cr2HgO4",
"formula_anonymous": "AB2C4",
"energy": -105.22026958,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:16.953000Z",
"spacegroup": 227
},
{
"id": "mp-735142",
"created_at": "2022-09-04T14:47:44.327807Z",
"structure_string": "Cr8 Hg4 N8 Cl8 O28\n1.0\n8.114357 0.000000 0.000000\n0.000000 10.275300 0.000000\n0.000000 1.833664 15.579273\nCr Hg N Cl O\n8 4 8 8 28\ndirect\n0.123925 0.216521 0.526218 Cr\n0.623925 0.783479 0.973782 Cr\n0.876075 0.783479 0.473782 Cr\n0.376075 0.216521 0.026218 Cr\n0.188139 0.475921 0.620876 Cr\n0.688139 0.524079 0.879124 Cr\n0.811861 0.524079 0.379124 Cr\n0.311861 0.475921 0.120876 Cr\n0.387127 0.838808 0.561575 Hg\n0.887127 0.161192 0.938425 Hg\n0.612873 0.161192 0.438425 Hg\n0.112873 0.838808 0.061575 Hg\n0.189401 0.535199 0.863083 N\n0.689401 0.464801 0.636917 N\n0.810599 0.464801 0.136917 N\n0.310599 0.535199 0.363083 N\n0.397388 0.119725 0.791071 N\n0.897388 0.880275 0.708929 N\n0.602612 0.880275 0.208929 N\n0.102612 0.119725 0.291071 N\n0.123660 0.886949 0.913034 Cl\n0.623660 0.113051 0.586966 Cl\n0.876340 0.113051 0.086966 Cl\n0.376340 0.886949 0.413034 Cl\n0.395825 0.804341 0.709872 Cl\n0.895825 0.195659 0.790128 Cl\n0.604175 0.195659 0.290128 Cl\n0.104175 0.804341 0.209872 Cl\n0.068171 0.365893 0.566055 O\n0.568171 0.634107 0.933945 O\n0.931829 0.634107 0.433945 O\n0.431829 0.365893 0.066055 O\n0.220368 0.240721 0.959840 O\n0.720368 0.759279 0.540160 O\n0.779632 0.759279 0.040160 O\n0.279632 0.240721 0.459840 O\n0.178289 0.106352 0.604138 O\n0.678289 0.893648 0.895862 O\n0.821711 0.893648 0.395862 O\n0.321711 0.106352 0.104138 O\n0.032410 0.840271 0.525683 O\n0.532410 0.159729 0.974317 O\n0.967590 0.159729 0.474317 O\n0.467590 0.840271 0.025683 O\n0.315105 0.563331 0.555179 O\n0.815105 0.436669 0.944821 O\n0.684895 0.436669 0.444821 O\n0.184895 0.563331 0.055179 O\n0.069662 0.578601 0.664456 O\n0.569662 0.421399 0.835544 O\n0.930338 0.421399 0.335544 O\n0.430338 0.578601 0.164456 O\n0.296966 0.394074 0.695971 O\n0.796966 0.605926 0.804029 O\n0.703034 0.605926 0.304029 O\n0.203034 0.394074 0.195971 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cr",
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-Hg-N-O",
"density": 2.6359657243090155,
"density_atomic": 0.043111409078171924,
"volume": 1298.9600942631635,
"volume_molar": 13.968786659420784,
"formula_full": "Cr8 Hg4 N8 Cl8 O28",
"formula_reduced": "Cr2HgN2Cl2O7",
"formula_anonymous": "AB2C2D2E7",
"energy": -306.5277034,
"energy_per_atom": -5.473708989285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.3877034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.554492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.116000Z",
"spacegroup": 14
},
{
"id": "mp-1192977",
"created_at": "2022-09-04T14:44:24.262999Z",
"structure_string": "Cr4 Hg4 O18\n1.0\n2.663204 6.018950 0.000000\n-2.663204 6.018950 0.000000\n0.000000 4.396955 13.075487\nCr Hg O\n4 4 18\ndirect\n0.155888 0.544750 0.597877 Cr\n0.455250 0.844112 0.902123 Cr\n0.844112 0.455250 0.402123 Cr\n0.544750 0.155888 0.097877 Cr\n0.337381 0.908464 0.623843 Hg\n0.091536 0.662619 0.876157 Hg\n0.662619 0.091536 0.376157 Hg\n0.908464 0.337381 0.123843 Hg\n0.294538 0.605754 0.664533 O\n0.394246 0.705462 0.835467 O\n0.705462 0.394246 0.335467 O\n0.605754 0.294538 0.164533 O\n0.872319 0.615007 0.663955 O\n0.384993 0.127681 0.836045 O\n0.127681 0.384993 0.336045 O\n0.615007 0.872319 0.163955 O\n0.392733 0.202418 0.574604 O\n0.797582 0.607267 0.925396 O\n0.607267 0.797582 0.425396 O\n0.202418 0.392733 0.074604 O\n0.089830 0.737038 0.488004 O\n0.262962 0.910170 0.011996 O\n0.910170 0.262962 0.511996 O\n0.737038 0.089830 0.988004 O\n0.895401 0.104599 0.750000 O\n0.104599 0.895401 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"O"
],
"chemical_system": "Cr-Hg-O",
"density": 5.14306904831724,
"density_atomic": 0.062024076840481876,
"volume": 419.19205128790117,
"volume_molar": 9.709359762803386,
"formula_full": "Cr4 Hg4 O18",
"formula_reduced": "Cr2Hg2O9",
"formula_anonymous": "A2B2C9",
"energy": -155.88441627999998,
"energy_per_atom": -5.995554472307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.52241628,
"band_gap": 0.3965000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.660000Z",
"spacegroup": 15
},
{
"id": "mp-558700",
"created_at": "2022-09-04T14:44:20.117365Z",
"structure_string": "Cr8 Hg24 O36\n1.0\n7.651295 0.000000 0.000000\n0.000000 8.230853 0.000000\n0.000000 0.000000 20.824141\nCr Hg O\n8 24 36\ndirect\n0.975043 0.586881 0.441028 Cr\n0.298941 0.189807 0.298366 Cr\n0.798941 0.310193 0.701634 Cr\n0.524957 0.413119 0.941028 Cr\n0.475043 0.913119 0.558972 Cr\n0.024957 0.086881 0.058972 Cr\n0.201059 0.810193 0.798366 Cr\n0.701059 0.689807 0.201634 Cr\n0.964454 0.935972 0.639902 Hg\n0.096661 0.785049 0.305471 Hg\n0.591042 0.853219 0.379643 Hg\n0.474174 0.977398 0.954365 Hg\n0.091042 0.646781 0.620357 Hg\n0.709108 0.813357 0.805726 Hg\n0.974174 0.522602 0.045635 Hg\n0.525826 0.477398 0.545635 Hg\n0.790892 0.186643 0.305726 Hg\n0.035546 0.435972 0.860098 Hg\n0.121728 0.245766 0.536052 Hg\n0.209108 0.686643 0.194274 Hg\n0.535546 0.064028 0.139902 Hg\n0.408958 0.353219 0.120357 Hg\n0.621728 0.254234 0.463948 Hg\n0.596661 0.714951 0.694529 Hg\n0.290892 0.313357 0.694274 Hg\n0.464454 0.564028 0.360098 Hg\n0.878272 0.745766 0.963948 Hg\n0.903339 0.285049 0.194529 Hg\n0.908958 0.146781 0.879643 Hg\n0.403339 0.214951 0.805471 Hg\n0.378272 0.754234 0.036052 Hg\n0.025826 0.022602 0.454365 Hg\n0.406553 0.305559 0.354042 O\n0.615019 0.399971 0.012517 O\n0.480061 0.717064 0.595437 O\n0.884981 0.600029 0.512517 O\n0.906553 0.194441 0.645958 O\n0.439770 0.059479 0.267335 O\n0.134156 0.085648 0.333316 O\n0.824803 0.017047 0.051618 O\n0.980061 0.782936 0.404563 O\n0.229609 0.422553 0.602488 O\n0.770391 0.922553 0.897512 O\n0.365844 0.914352 0.833316 O\n0.675197 0.982953 0.551618 O\n0.279525 0.693883 0.740563 O\n0.384981 0.899971 0.487483 O\n0.270391 0.577447 0.102488 O\n0.357395 0.037063 0.603834 O\n0.857395 0.462937 0.396166 O\n0.220475 0.306117 0.240563 O\n0.939770 0.440521 0.732665 O\n0.779525 0.806117 0.259437 O\n0.324803 0.482953 0.948382 O\n0.115019 0.100029 0.987483 O\n0.593447 0.805559 0.145958 O\n0.019939 0.282936 0.095437 O\n0.560230 0.559479 0.232665 O\n0.642605 0.537063 0.896166 O\n0.175197 0.517047 0.448382 O\n0.720475 0.193883 0.759437 O\n0.060230 0.940521 0.767335 O\n0.519939 0.217064 0.904563 O\n0.865844 0.585648 0.166684 O\n0.142605 0.962937 0.103834 O\n0.093447 0.694441 0.854042 O\n0.634156 0.414352 0.666684 O\n0.729609 0.077447 0.397512 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"O"
],
"chemical_system": "Cr-Hg-O",
"density": 7.351691250477079,
"density_atomic": 0.05185158361150919,
"volume": 1311.4353557546203,
"volume_molar": 11.614188691169119,
"formula_full": "Cr8 Hg24 O36",
"formula_reduced": "Cr2(Hg2O3)3",
"formula_anonymous": "A2B6C9",
"energy": -335.62384882,
"energy_per_atom": -4.935644835588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.89984882,
"band_gap": 1.7545000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.725000Z",
"spacegroup": 19
}
]
}