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{
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"results": [
{
"id": "mp-9746",
"created_at": "2022-09-04T14:48:24.444599Z",
"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n4.995527 -5.126964 0.000000\n4.995527 5.126964 0.000000\n-0.266332 0.000000 7.153329\nBa Na Ir O\n6 2 2 12\ndirect\n0.750000 0.393815 0.106185 Ba\n0.106185 0.750000 0.393815 Ba\n0.393815 0.106185 0.750000 Ba\n0.250000 0.606185 0.893815 Ba\n0.893815 0.250000 0.606185 Ba\n0.606185 0.893815 0.250000 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.448767 0.766393 0.581787 O\n0.581787 0.448767 0.766393 O\n0.766393 0.581787 0.448767 O\n0.051233 0.918213 0.733607 O\n0.733607 0.051233 0.918213 O\n0.918213 0.733607 0.051233 O\n0.551233 0.233607 0.418213 O\n0.418213 0.551233 0.233607 O\n0.233607 0.418213 0.551233 O\n0.948767 0.081787 0.266393 O\n0.081787 0.266393 0.948767 O\n0.266393 0.948767 0.081787 O\n",
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"elements": [
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],
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"density": 6.554630730831715,
"density_atomic": 0.06004030735104918,
"volume": 366.42050933164586,
"volume_molar": 10.030163111573023,
"formula_full": "Ba6 Na2 Ir2 O12",
"formula_reduced": "Ba3NaIrO6",
"formula_anonymous": "ABC3D6",
"energy": -143.47613428,
"energy_per_atom": -6.521642467272727,
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"updated_at": "2021-11-28T01:38:59.418000Z",
"spacegroup": 167
},
{
"id": "mp-1233398",
"created_at": "2022-09-04T14:48:16.819108Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.135623 5.211773 6.540163\n3.134054 5.244633 -6.564209\n-6.053899 0.022686 -6.458718\nMg Ag Pb O\n1 14 6 18\ndirect\n0.829354 0.222079 0.216449 Mg\n0.836937 0.179879 0.654303 Ag\n0.171057 0.337816 0.833598 Ag\n0.691423 0.835242 0.844897 Ag\n0.496904 0.972655 0.523458 Ag\n0.124339 0.917186 0.914007 Ag\n0.271023 0.754615 0.738066 Ag\n0.422735 0.578319 0.600669 Ag\n0.606076 0.427339 0.434970 Ag\n0.422597 0.190038 0.217929 Ag\n0.955927 0.053539 0.045632 Ag\n0.024562 0.516825 0.507031 Ag\n0.840688 0.656833 0.178108 Ag\n0.173395 0.851617 0.322036 Ag\n0.508723 0.507685 0.001536 Ag\n0.515925 0.168642 0.836042 Pb\n0.848652 0.507032 0.837323 Pb\n0.166818 0.174399 0.491785 Pb\n0.843841 0.838586 0.502741 Pb\n0.176141 0.503635 0.167194 Pb\n0.520816 0.836051 0.172201 Pb\n0.800286 0.240538 0.854831 O\n0.583540 0.453954 0.822196 O\n0.885132 0.116614 0.460417 O\n0.219796 0.157856 0.756489 O\n0.873660 0.778354 0.776387 O\n0.499284 0.881970 0.904906 O\n0.118313 0.529477 0.895392 O\n0.415161 0.192522 0.478036 O\n0.833254 0.570820 0.563867 O\n0.590741 0.117228 0.125282 O\n0.198073 0.446480 0.439754 O\n0.893419 0.467018 0.117560 O\n0.574592 0.805094 0.446724 O\n0.074277 0.228423 0.219630 O\n0.791240 0.853897 0.230538 O\n0.445960 0.559181 0.191192 O\n0.112145 0.904513 0.517070 O\n0.245476 0.778056 0.150028 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 8.125847438823097,
"density_atomic": 0.06225320923640554,
"volume": 626.4737268708211,
"volume_molar": 9.673622988866356,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -187.01107811,
"energy_per_atom": -4.795155848974359,
"energy_above_hull": null,
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"energy_uncorrected": -174.64507811,
"band_gap": 0.0658000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.543000Z",
"spacegroup": 1
},
{
"id": "mp-558689",
"created_at": "2022-09-04T14:48:14.862289Z",
"structure_string": "Ba4 Pr2 Ir2 O12\n1.0\n6.088558 0.000000 0.000000\n0.000000 6.088558 0.000000\n0.000000 0.000000 8.655865\nBa Pr Ir O\n4 2 2 12\ndirect\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.500000 0.250000 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.791311 0.250598 0.000000 O\n0.500000 0.500000 0.269829 O\n0.000000 0.000000 0.769829 O\n0.208689 0.749402 0.000000 O\n0.708689 0.750598 0.500000 O\n0.291311 0.249402 0.500000 O\n0.000000 0.000000 0.230171 O\n0.500000 0.500000 0.730171 O\n0.249402 0.708689 0.500000 O\n0.750598 0.291311 0.500000 O\n0.749402 0.791311 0.000000 O\n0.250598 0.208689 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Pr",
"density": 7.284061266669562,
"density_atomic": 0.06232906703286374,
"volume": 320.8775769009147,
"volume_molar": 9.661849674125163,
"formula_full": "Ba4 Pr2 Ir2 O12",
"formula_reduced": "Ba2PrIrO6",
"formula_anonymous": "ABC2D6",
"energy": -147.73918477,
"energy_per_atom": -7.3869592385,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -139.49518477,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.997831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.247000Z",
"spacegroup": 128
},
{
"id": "mp-1220972",
"created_at": "2022-09-04T14:48:20.959916Z",
"structure_string": "Na1 Li1 Zn1 S2\n1.0\n1.991028 -3.448562 0.000000\n1.991028 3.448562 0.000000\n0.000000 0.000000 6.823850\nNa Li Zn S\n1 1 1 2\ndirect\n0.666667 0.333333 0.026164 Na\n0.000000 0.000000 0.356647 Li\n0.333333 0.666667 0.611634 Zn\n0.000000 0.000000 0.733812 S\n0.333333 0.666667 0.271743 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Na",
"Li",
"Zn",
"S"
],
"chemical_system": "Li-Na-S-Zn",
"density": 2.8258726751206775,
"density_atomic": 0.05335745797504505,
"volume": 93.7076125766424,
"volume_molar": 11.286408664401739,
"formula_full": "Na1 Li1 Zn1 S2",
"formula_reduced": "NaLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -19.1234792,
"energy_per_atom": -3.8246958399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.1174792,
"band_gap": 1.8298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.969000Z",
"spacegroup": 156
},
{
"id": "mp-1304075",
"created_at": "2022-09-04T14:48:20.965654Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.987415 -0.076971 0.026311\n-0.074857 5.773497 -0.033896\n2.818530 2.825231 4.179451\nLi Mn Co O\n2 1 3 8\ndirect\n0.500004 0.500002 0.499996 Li\n0.500001 0.999997 0.500000 Li\n0.999979 0.999996 0.999999 Mn\n0.000010 0.500000 0.000001 Co\n0.000004 0.499996 0.499997 Co\n0.000003 0.000003 0.500001 Co\n0.206015 0.746869 0.009485 O\n0.206076 0.252404 0.009529 O\n0.209676 0.717844 0.549450 O\n0.213086 0.223030 0.539275 O\n0.786912 0.776970 0.460728 O\n0.790326 0.282157 0.450551 O\n0.793925 0.747596 0.990471 O\n0.793984 0.253136 0.990518 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.290483935935992,
"density_atomic": 0.09681911577095628,
"volume": 144.59954409333398,
"volume_molar": 6.21999148829917,
"formula_full": "Li2 Mn1 Co3 O8",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -95.71569481,
"energy_per_atom": -6.836835343571429,
"energy_above_hull": null,
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"energy_uncorrected": -83.63769481,
"band_gap": 0.3292999999999999,
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"updated_at": "2021-11-28T01:39:27.941000Z",
"spacegroup": 2
},
{
"id": "mp-21302",
"created_at": "2022-09-04T14:48:16.845508Z",
"structure_string": "Sr8 Mn4 Ga4 O20\n1.0\n5.192046 -0.000066 -1.634144\n-0.544220 5.313497 -1.728920\n4.643037 5.276571 14.752350\nSr Mn Ga O\n8 4 4 20\ndirect\n0.998885 0.483825 0.112542 Sr\n0.498872 0.983841 0.612553 Sr\n0.498870 0.016175 0.112547 Sr\n0.998833 0.516185 0.612557 Sr\n0.498868 0.016214 0.387448 Sr\n0.998884 0.516178 0.887457 Sr\n0.998820 0.483798 0.387445 Sr\n0.498865 0.983821 0.887455 Sr\n0.495392 0.499829 0.500007 Mn\n0.495064 0.500036 0.000003 Mn\n0.995363 0.999919 0.999993 Mn\n0.994985 0.000127 0.500008 Mn\n0.033203 0.931732 0.249999 Ga\n0.533205 0.431748 0.750002 Ga\n0.533210 0.568248 0.249994 Ga\n0.033205 0.068246 0.750000 Ga\n0.379618 0.872869 0.249993 O\n0.879616 0.372866 0.750006 O\n0.879622 0.627117 0.249992 O\n0.379620 0.127126 0.750007 O\n0.974121 0.049565 0.354113 O\n0.474113 0.549577 0.854117 O\n0.474126 0.450429 0.145884 O\n0.974143 0.950436 0.645881 O\n0.474129 0.450435 0.354118 O\n0.974133 0.950421 0.854118 O\n0.974126 0.049567 0.145879 O\n0.474132 0.549571 0.645881 O\n0.246534 0.752154 0.006268 O\n0.746485 0.252178 0.506256 O\n0.746469 0.747885 0.493737 O\n0.246491 0.247885 0.993736 O\n0.246474 0.752152 0.493732 O\n0.746512 0.252124 0.993729 O\n0.746536 0.747853 0.006275 O\n0.246475 0.247871 0.506268 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Mn-O-Sr",
"density": 5.053145172411138,
"density_atomic": 0.07209217506644842,
"volume": 499.36071379200683,
"volume_molar": 8.353390301304273,
"formula_full": "Sr8 Mn4 Ga4 O20",
"formula_reduced": "Sr2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy": -257.59335546,
"energy_per_atom": -7.155370985,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:59.553000Z",
"spacegroup": 46
},
{
"id": "mp-669421",
"created_at": "2022-09-04T14:48:16.861258Z",
"structure_string": "Al4 Tl4 Si4 O16\n1.0\n5.579793 0.000000 0.000000\n0.000000 7.368093 0.000000\n0.000000 0.000000 9.128100\nAl Tl Si O\n4 4 4 16\ndirect\n0.250000 0.999317 0.567769 Al\n0.250000 0.500683 0.067769 Al\n0.750000 0.499317 0.932231 Al\n0.750000 0.000683 0.432231 Al\n0.250000 0.626214 0.748179 Tl\n0.750000 0.126214 0.751821 Tl\n0.750000 0.373786 0.251821 Tl\n0.250000 0.873786 0.248179 Tl\n0.750000 0.813437 0.086706 Si\n0.750000 0.686563 0.586706 Si\n0.250000 0.313437 0.413294 Si\n0.250000 0.186563 0.913294 Si\n0.031311 0.148095 0.442468 O\n0.250000 0.107641 0.744141 O\n0.750000 0.607641 0.755859 O\n0.750000 0.541117 0.462719 O\n0.250000 0.041117 0.037281 O\n0.968689 0.648095 0.057532 O\n0.468689 0.351905 0.942468 O\n0.468689 0.148095 0.442468 O\n0.250000 0.392359 0.244141 O\n0.750000 0.958883 0.962719 O\n0.250000 0.458883 0.537281 O\n0.531311 0.648095 0.057532 O\n0.531311 0.851905 0.557532 O\n0.031311 0.351905 0.942468 O\n0.750000 0.892359 0.255859 O\n0.968689 0.851905 0.557532 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Tl",
"density": 5.72479448647409,
"density_atomic": 0.0746112739704844,
"volume": 375.2784064654433,
"volume_molar": 8.071354956869264,
"formula_full": "Al4 Tl4 Si4 O16",
"formula_reduced": "AlTlSiO4",
"formula_anonymous": "ABCD4",
"energy": -195.89196462,
"energy_per_atom": -6.996141593571429,
"energy_above_hull": null,
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"energy_uncorrected": -184.89996462,
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"updated_at": "2021-11-28T01:40:05.686000Z",
"spacegroup": 62
},
{
"id": "mp-771130",
"created_at": "2022-09-04T14:48:22.237487Z",
"structure_string": "Ti1 V4 Co1 O12\n1.0\n4.585486 5.057452 0.000000\n-4.585486 5.057452 0.000000\n0.000000 1.990561 5.392863\nTi V Co O\n1 4 1 12\ndirect\n0.094960 0.905040 0.500000 Ti\n0.795417 0.611792 0.998551 V\n0.615145 0.803495 0.500907 V\n0.388208 0.204583 0.001449 V\n0.196505 0.384855 0.499093 V\n0.913678 0.086322 0.000000 Co\n0.965201 0.812541 0.871069 O\n0.913996 0.382641 0.010457 O\n0.822014 0.969657 0.373947 O\n0.619878 0.647074 0.808427 O\n0.617359 0.086004 0.989543 O\n0.667186 0.626184 0.299603 O\n0.352926 0.380122 0.191573 O\n0.359486 0.913578 0.518672 O\n0.373816 0.332814 0.700397 O\n0.187459 0.034799 0.128931 O\n0.086422 0.640514 0.481328 O\n0.030343 0.177986 0.626053 O\n",
"nsites": 18,
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"elements": [
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"V",
"Co",
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],
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"density": 3.3363347835203276,
"density_atomic": 0.0719624565717232,
"volume": 250.13042713543058,
"volume_molar": 8.368448003158258,
"formula_full": "Ti1 V4 Co1 O12",
"formula_reduced": "TiV4CoO12",
"formula_anonymous": "ABC4D12",
"energy": -153.71672752,
"energy_per_atom": -8.539818195555556,
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"spacegroup": 5
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{
"id": "mp-12334",
"created_at": "2022-09-04T14:48:14.881498Z",
"structure_string": "K2 Tl2 C8 N8\n1.0\n-3.895930 3.895930 7.718885\n3.895930 -3.895930 7.718885\n3.895930 3.895930 -7.718885\nK Tl C N\n2 2 8 8\ndirect\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.099980 0.045420 0.316261 C\n0.533720 0.349980 0.554560 C\n0.795420 0.979159 0.445440 C\n0.729159 0.783720 0.683739 C\n0.954580 0.270841 0.054560 C\n0.020841 0.466280 0.816261 C\n0.650020 0.204580 0.183739 C\n0.216280 0.900020 0.945440 C\n0.584210 0.672034 0.523687 N\n0.810522 0.834210 0.412176 N\n0.422034 0.398347 0.587824 N\n0.148347 0.060522 0.476313 N\n0.939478 0.415790 0.087824 N\n0.165790 0.577966 0.976313 N\n0.601653 0.189478 0.023687 N\n0.327966 0.851653 0.912176 N\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "K2 Tl2 C8 N8",
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"energy": -142.89746224,
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"updated_at": "2021-11-28T01:40:01.244000Z",
"spacegroup": 88
},
{
"id": "mp-1303469",
"created_at": "2022-09-04T14:48:14.883909Z",
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{
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"created_at": "2022-09-04T14:48:16.848270Z",
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"formula_full": "Li2 V2 P4 O14",
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{
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"structure_string": "Ba1 Mg6 V1 O8\n1.0\n8.854572 0.000000 0.000000\n0.000000 4.661065 0.000000\n0.000000 0.000000 4.661065\nBa Mg V O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267257 0.000000 0.500000 Mg\n0.732743 0.000000 0.500000 Mg\n0.267257 0.500000 0.000000 Mg\n0.732743 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.257522 0.000000 0.000000 O\n0.742478 0.000000 0.000000 O\n0.282862 0.500000 0.500000 O\n0.717138 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"updated_at": "2021-11-28T01:38:34.599000Z",
"spacegroup": 123
}
]
}