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{
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"results": [
{
"id": "mp-21867",
"created_at": "2022-09-04T14:48:10.300452Z",
"structure_string": "Na4 Fe4 Si8 O24\n1.0\n-0.027023 0.000000 5.363047\n-9.343462 -0.000006 -2.400807\n-0.000006 -8.907234 0.000000\nNa Fe Si O\n4 4 8 24\ndirect\n0.750000 0.500000 0.200707 Na\n0.250000 0.000000 0.700708 Na\n0.250000 0.500000 0.799293 Na\n0.750000 0.000000 0.299294 Na\n0.250003 0.000001 0.102058 Fe\n0.249996 0.500001 0.397930 Fe\n0.749998 0.500000 0.602063 Fe\n0.750001 0.000000 0.897926 Fe\n0.943955 0.709954 0.910960 Si\n0.443955 0.209954 0.410962 Si\n0.556045 0.290046 0.910960 Si\n0.056045 0.790046 0.410962 Si\n0.056045 0.290046 0.089039 Si\n0.556045 0.790045 0.589042 Si\n0.443954 0.709954 0.089039 Si\n0.943955 0.209954 0.589041 Si\n0.022323 0.885846 0.921987 O\n0.522320 0.385846 0.421984 O\n0.477678 0.114155 0.921987 O\n0.977679 0.614155 0.421984 O\n0.977680 0.114154 0.078018 O\n0.477678 0.614154 0.578015 O\n0.522321 0.885846 0.078018 O\n0.022322 0.385846 0.578014 O\n0.941565 0.640121 0.745898 O\n0.441565 0.140122 0.245900 O\n0.558435 0.359879 0.745898 O\n0.058436 0.859878 0.245899 O\n0.058434 0.359877 0.254101 O\n0.558435 0.859880 0.754104 O\n0.441564 0.640122 0.254101 O\n0.941565 0.140121 0.754104 O\n0.660561 0.649209 0.992159 O\n0.160558 0.149209 0.492156 O\n0.839440 0.350791 0.992159 O\n0.339441 0.850791 0.492157 O\n0.339442 0.350791 0.007845 O\n0.839440 0.850791 0.507843 O\n0.160558 0.649209 0.007845 O\n0.660560 0.149208 0.507843 O\n",
"nsites": 40,
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"elements": [
"Na",
"Fe",
"Si",
"O"
],
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"density": 3.4332145025839362,
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"volume": 446.9142563275168,
"volume_molar": 6.728451398137567,
"formula_full": "Na4 Fe4 Si8 O24",
"formula_reduced": "NaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -310.57745426,
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"energy_uncorrected": -285.06545426,
"band_gap": 2.4223,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.610000Z",
"spacegroup": 15
},
{
"id": "mp-677308",
"created_at": "2022-09-04T14:48:10.334343Z",
"structure_string": "Na2 Pr4 Cl12\n1.0\n3.955706 0.000000 0.000000\n0.000000 7.989912 0.000000\n0.000000 7.989339 13.862611\nNa Pr Cl\n2 4 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750072 0.833303 0.666681 Pr\n0.749928 0.833303 0.166681 Pr\n0.250072 0.166697 0.833319 Pr\n0.249928 0.166697 0.333319 Pr\n0.250255 0.118928 0.539781 Cl\n0.250947 0.801426 0.809421 Cl\n0.748648 0.419060 0.849472 Cl\n0.248648 0.580940 0.650528 Cl\n0.249745 0.118928 0.039781 Cl\n0.249053 0.801426 0.309421 Cl\n0.750947 0.198574 0.690579 Cl\n0.750255 0.881072 0.960219 Cl\n0.751352 0.419060 0.349472 Cl\n0.251352 0.580940 0.150528 Cl\n0.749053 0.198574 0.190579 Cl\n0.749745 0.881072 0.460219 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Pr",
"Cl"
],
"chemical_system": "Cl-Na-Pr",
"density": 3.922814466299892,
"density_atomic": 0.041082935373696845,
"volume": 438.13811832745563,
"volume_molar": 14.658496782719297,
"formula_full": "Na2 Pr4 Cl12",
"formula_reduced": "NaPr2Cl6",
"formula_anonymous": "AB2C6",
"energy": -88.16303238,
"energy_per_atom": -4.897946243333333,
"energy_above_hull": null,
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"energy_uncorrected": -80.79503238,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0022992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.832000Z",
"spacegroup": 14
},
{
"id": "mp-1177031",
"created_at": "2022-09-04T14:48:10.335814Z",
"structure_string": "Li14 Fe8 P16 O56\n1.0\n-9.888113 0.000000 0.000000\n-0.001374 -9.895222 0.000000\n0.027032 2.382467 10.892570\nLi Fe P O\n14 8 16 56\ndirect\n0.276115 0.888201 0.551472 Li\n0.590069 0.818621 0.447597 Li\n0.892656 0.914633 0.970604 Li\n0.093250 0.651153 0.045381 Li\n0.593059 0.846567 0.957541 Li\n0.393209 0.588215 0.029901 Li\n0.064145 0.650893 0.530561 Li\n0.935855 0.349107 0.469439 Li\n0.606791 0.411785 0.970099 Li\n0.406941 0.153433 0.042459 Li\n0.906750 0.348847 0.954619 Li\n0.107344 0.085367 0.029396 Li\n0.409931 0.181379 0.552403 Li\n0.723885 0.111799 0.448528 Li\n0.072870 0.800643 0.328037 Fe\n0.787380 0.746100 0.179800 Fe\n0.286023 0.750030 0.819509 Fe\n0.578541 0.699116 0.670588 Fe\n0.421459 0.300884 0.329412 Fe\n0.713977 0.249970 0.180491 Fe\n0.212620 0.253900 0.820200 Fe\n0.927130 0.199357 0.671963 Fe\n0.544111 0.977258 0.242067 P\n0.294770 0.880626 0.109386 P\n0.070435 0.939352 0.758353 P\n0.848761 0.875713 0.576478 P\n0.354827 0.621637 0.426672 P\n0.568805 0.561879 0.243385 P\n0.951789 0.475893 0.240802 P\n0.793422 0.619738 0.885861 P\n0.206578 0.380262 0.114139 P\n0.048211 0.524107 0.759198 P\n0.431195 0.438121 0.756615 P\n0.645173 0.378363 0.573328 P\n0.151239 0.124287 0.423522 P\n0.929565 0.060648 0.241647 P\n0.705230 0.119374 0.890614 P\n0.455889 0.022742 0.757933 P\n0.585816 0.977172 0.373100 O\n0.168732 0.976345 0.441628 O\n0.910855 0.915350 0.269011 O\n0.397649 0.903601 0.226071 O\n0.634145 0.892352 0.142382 O\n0.170909 0.814633 0.155502 O\n0.364808 0.778073 0.000502 O\n0.724589 0.979737 0.922025 O\n0.922610 0.884518 0.707880 O\n0.066403 0.935482 0.893069 O\n0.474110 0.870604 0.778577 O\n0.708195 0.812752 0.593636 O\n0.177067 0.835448 0.690955 O\n0.938469 0.784542 0.481444 O\n0.444283 0.717180 0.524171 O\n0.673959 0.667614 0.306764 O\n0.215834 0.687312 0.423644 O\n0.968505 0.622022 0.209676 O\n0.423518 0.624589 0.295819 O\n0.562719 0.556362 0.107222 O\n0.230286 0.518086 0.080418 O\n0.853055 0.726531 0.996633 O\n0.669558 0.683986 0.832703 O\n0.898953 0.597705 0.775152 O\n0.419974 0.584842 0.726432 O\n0.136459 0.615718 0.858788 O\n0.648314 0.529905 0.564464 O\n0.916769 0.477974 0.371757 O\n0.083231 0.522026 0.628243 O\n0.351686 0.470095 0.435536 O\n0.863541 0.384282 0.141212 O\n0.580026 0.415158 0.273568 O\n0.101047 0.402295 0.224848 O\n0.330442 0.316014 0.167297 O\n0.146945 0.273469 0.003367 O\n0.769714 0.481914 0.919582 O\n0.437281 0.443638 0.892778 O\n0.576482 0.375411 0.704181 O\n0.031495 0.377978 0.790324 O\n0.784166 0.312688 0.576356 O\n0.326041 0.332386 0.693236 O\n0.555717 0.282820 0.475829 O\n0.061531 0.215458 0.518556 O\n0.822933 0.164552 0.309045 O\n0.291805 0.187248 0.406364 O\n0.525890 0.129396 0.221423 O\n0.933597 0.064518 0.106931 O\n0.077390 0.115482 0.292120 O\n0.275411 0.020263 0.077975 O\n0.635192 0.221927 0.999498 O\n0.829091 0.185367 0.844498 O\n0.365855 0.107648 0.857618 O\n0.602351 0.096399 0.773929 O\n0.089145 0.084650 0.730989 O\n0.831268 0.023655 0.558372 O\n0.414184 0.022828 0.626900 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0155643176651226,
"density_atomic": 0.0881979581751506,
"volume": 1065.7843100327475,
"volume_molar": 6.827982058315624,
"formula_full": "Li14 Fe8 P16 O56",
"formula_reduced": "Li7Fe4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -697.58040265,
"energy_per_atom": -7.421068113297872,
"energy_above_hull": null,
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"energy_uncorrected": -641.06040265,
"band_gap": 1.5648999999999995,
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"total_magnetization": 34.00013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.031000Z",
"spacegroup": 2
},
{
"id": "mp-1212172",
"created_at": "2022-09-04T14:48:10.345280Z",
"structure_string": "Pr8 Co2\n1.0\n0.000000 5.558276 5.558276\n5.558276 0.000000 5.558276\n5.558276 5.558276 0.000000\nPr Co\n8 2\ndirect\n0.384161 0.384161 0.384161 Pr\n0.384161 0.384161 0.847517 Pr\n0.384161 0.847517 0.384161 Pr\n0.865839 0.865839 0.402483 Pr\n0.865839 0.865839 0.865839 Pr\n0.847517 0.384161 0.384161 Pr\n0.865839 0.402483 0.865839 Pr\n0.402483 0.865839 0.865839 Pr\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pr",
"Co"
],
"chemical_system": "Co-Pr",
"density": 6.0202237648458174,
"density_atomic": 0.02911720471243231,
"volume": 343.43956086314336,
"volume_molar": 20.682413780704362,
"formula_full": "Pr8 Co2",
"formula_reduced": "Pr4Co",
"formula_anonymous": "AB4",
"energy": -49.4037391,
"energy_per_atom": -4.94037391,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -49.4037391,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:36.011000Z",
"spacegroup": 227
},
{
"id": "mp-1100394",
"created_at": "2022-09-04T14:48:10.362857Z",
"structure_string": "Mg1 Sc1 B1\n1.0\n0.000000 2.907011 2.907011\n2.907011 0.000000 2.907011\n2.907011 2.907011 0.000000\nMg Sc B\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sc\n0.750000 0.750000 0.750000 B\n",
"nsites": 3,
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"elements": [
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"Sc",
"B"
],
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"density": 2.706196171941525,
"density_atomic": 0.06105921740910953,
"volume": 49.132631030944474,
"volume_molar": 9.862787332583054,
"formula_full": "Mg1 Sc1 B1",
"formula_reduced": "MgScB",
"formula_anonymous": "ABC",
"energy": -14.91887864,
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"band_gap": 0.1575000000000002,
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"updated_at": "2021-11-28T01:38:34.297000Z",
"spacegroup": 216
},
{
"id": "mp-1247675",
"created_at": "2022-09-04T14:48:10.368372Z",
"structure_string": "Ca32 Mn28 Cr4 O96\n1.0\n10.814855 -0.000018 -0.001461\n-0.000026 15.138591 0.000012\n-0.001444 0.000009 10.670352\nCa Mn Cr O\n32 28 4 96\ndirect\n0.021859 0.124999 0.496038 Ca\n0.021265 0.124997 0.995521 Ca\n0.022298 0.625000 0.495481 Ca\n0.022366 0.625000 0.995904 Ca\n0.522522 0.125003 0.495859 Ca\n0.522898 0.124999 0.995200 Ca\n0.522326 0.625000 0.495694 Ca\n0.522240 0.624998 0.995594 Ca\n0.478206 0.375151 0.004153 Ca\n0.477832 0.374846 0.504573 Ca\n0.478205 0.874850 0.004157 Ca\n0.477827 0.875155 0.504581 Ca\n0.977526 0.375262 0.004132 Ca\n0.977697 0.375182 0.504573 Ca\n0.977527 0.874740 0.004130 Ca\n0.977697 0.874817 0.504568 Ca\n0.228201 0.375421 0.245964 Ca\n0.227998 0.375231 0.745313 Ca\n0.228199 0.874584 0.245967 Ca\n0.227996 0.874767 0.745314 Ca\n0.727311 0.375024 0.245673 Ca\n0.727550 0.374819 0.745504 Ca\n0.727319 0.874977 0.245671 Ca\n0.727547 0.875177 0.745499 Ca\n0.272590 0.124998 0.254896 Ca\n0.272418 0.125000 0.753775 Ca\n0.272121 0.625001 0.254200 Ca\n0.272372 0.624998 0.754469 Ca\n0.771427 0.124999 0.254620 Ca\n0.772025 0.124998 0.754278 Ca\n0.772487 0.625001 0.254337 Ca\n0.772254 0.624999 0.754366 Ca\n0.000083 0.000069 0.749699 Mn\n0.000080 0.500151 0.250127 Mn\n0.000001 0.500019 0.749982 Mn\n0.499820 0.999959 0.250277 Mn\n0.500090 0.000194 0.750211 Mn\n0.500070 0.500016 0.250067 Mn\n0.500007 0.499918 0.750015 Mn\n0.250059 0.000204 0.499654 Mn\n0.250146 0.500118 0.999823 Mn\n0.250061 0.499981 0.499934 Mn\n0.749746 0.999876 0.000090 Mn\n0.750126 0.000111 0.500227 Mn\n0.749974 0.500035 0.999980 Mn\n0.749956 0.499948 0.500073 Mn\n0.250059 0.249795 0.499654 Mn\n0.250148 0.749882 0.999823 Mn\n0.250061 0.750020 0.499934 Mn\n0.749747 0.250124 0.000092 Mn\n0.750127 0.249890 0.500227 Mn\n0.749971 0.749965 0.999982 Mn\n0.749954 0.750053 0.500074 Mn\n0.000081 0.249932 0.749702 Mn\n0.000081 0.749848 0.250129 Mn\n0.000001 0.749983 0.749981 Mn\n0.499820 0.250041 0.250275 Mn\n0.500089 0.249806 0.750213 Mn\n0.500073 0.749984 0.250068 Mn\n0.500008 0.750080 0.750015 Mn\n0.999310 0.999549 0.249383 Cr\n0.249730 0.999675 0.999924 Cr\n0.249736 0.250334 0.999895 Cr\n0.999301 0.250436 0.249373 Cr\n0.104139 0.269582 0.104017 O\n0.103880 0.270207 0.602852 O\n0.103945 0.770539 0.102991 O\n0.103902 0.770220 0.603042 O\n0.603559 0.270290 0.103019 O\n0.603877 0.270245 0.602917 O\n0.603888 0.770219 0.102997 O\n0.603934 0.770163 0.603014 O\n0.396180 0.229714 0.396966 O\n0.396542 0.230142 0.896996 O\n0.396085 0.729804 0.396954 O\n0.396203 0.729740 0.896956 O\n0.895419 0.229543 0.396257 O\n0.896424 0.229762 0.897257 O\n0.896065 0.729853 0.397031 O\n0.896120 0.729832 0.896987 O\n0.146514 0.230258 0.352917 O\n0.145325 0.229552 0.853923 O\n0.146270 0.729767 0.353097 O\n0.146035 0.729876 0.852942 O\n0.646298 0.229739 0.352807 O\n0.646408 0.229793 0.853104 O\n0.646050 0.729786 0.352942 O\n0.646143 0.729780 0.853071 O\n0.354230 0.270249 0.146411 O\n0.353719 0.270169 0.647219 O\n0.353847 0.770394 0.146894 O\n0.353877 0.770194 0.646961 O\n0.853404 0.269681 0.146787 O\n0.854084 0.270291 0.647120 O\n0.853968 0.770408 0.147100 O\n0.853953 0.770197 0.646997 O\n0.353848 0.479606 0.146893 O\n0.353875 0.479805 0.646963 O\n0.354229 0.979749 0.146410 O\n0.353721 0.979833 0.647219 O\n0.853968 0.479591 0.147099 O\n0.853952 0.479803 0.646997 O\n0.853404 0.980319 0.146789 O\n0.854082 0.979707 0.647122 O\n0.146515 0.019743 0.352916 O\n0.145319 0.020447 0.853926 O\n0.146270 0.520231 0.353098 O\n0.146036 0.520128 0.852943 O\n0.646296 0.020257 0.352808 O\n0.646406 0.020206 0.853106 O\n0.646054 0.520214 0.352939 O\n0.646143 0.520218 0.853070 O\n0.396181 0.020284 0.396965 O\n0.396543 0.019861 0.896996 O\n0.396085 0.520194 0.396955 O\n0.396203 0.520260 0.896958 O\n0.895416 0.020457 0.396254 O\n0.896419 0.020237 0.897253 O\n0.896065 0.520147 0.397032 O\n0.896122 0.520166 0.896987 O\n0.103947 0.479462 0.102991 O\n0.103900 0.479782 0.603041 O\n0.104142 0.980420 0.104018 O\n0.103878 0.979790 0.602852 O\n0.603888 0.479782 0.102998 O\n0.603934 0.479835 0.603013 O\n0.603562 0.979710 0.103021 O\n0.603880 0.979755 0.602919 O\n0.009691 0.374927 0.288673 O\n0.009714 0.374909 0.789183 O\n0.009693 0.875072 0.288672 O\n0.009714 0.875092 0.789183 O\n0.509597 0.375069 0.289142 O\n0.509482 0.375009 0.789284 O\n0.509596 0.874931 0.289144 O\n0.509482 0.874991 0.789280 O\n0.490241 0.125000 0.210760 O\n0.490204 0.125000 0.710826 O\n0.490414 0.625000 0.210900 O\n0.490442 0.624999 0.710921 O\n0.990951 0.124999 0.212092 O\n0.990313 0.125000 0.710836 O\n0.990521 0.625000 0.210933 O\n0.990438 0.624999 0.710852 O\n0.240337 0.125000 0.037539 O\n0.240280 0.125000 0.539067 O\n0.240541 0.625000 0.039081 O\n0.240430 0.625000 0.539143 O\n0.740778 0.125000 0.039459 O\n0.740224 0.125001 0.539294 O\n0.740416 0.625000 0.039093 O\n0.740453 0.625000 0.539089 O\n0.259426 0.374938 0.460742 O\n0.259586 0.374878 0.961271 O\n0.259429 0.875060 0.460745 O\n0.259592 0.875121 0.961269 O\n0.759736 0.374997 0.460804 O\n0.759662 0.375051 0.960967 O\n0.759737 0.875002 0.460808 O\n0.759661 0.874948 0.960967 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.338856695362441,
"density_atomic": 0.09158726440017284,
"volume": 1746.9677803773125,
"volume_molar": 6.575303672885589,
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