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{
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"results": [
{
"id": "mp-773016",
"created_at": "2022-09-04T14:46:59.545819Z",
"structure_string": "Lu4 P8 O26\n1.0\n3.354106 5.957461 0.000000\n-3.354106 5.957461 0.000000\n0.000000 3.613484 12.334873\nLu P O\n4 8 26\ndirect\n0.694667 0.699704 0.447837 Lu\n0.699704 0.694667 0.947837 Lu\n0.300296 0.305333 0.052163 Lu\n0.305333 0.300296 0.552163 Lu\n0.836997 0.138354 0.367361 P\n0.760111 0.773419 0.159876 P\n0.861646 0.163003 0.132639 P\n0.226581 0.239889 0.340124 P\n0.773419 0.760111 0.659876 P\n0.138354 0.836997 0.867361 P\n0.239889 0.226581 0.840124 P\n0.163003 0.861646 0.632639 P\n0.670467 0.316705 0.442673 O\n0.877246 0.895458 0.397156 O\n0.899893 0.907305 0.152854 O\n0.895458 0.877246 0.897156 O\n0.925109 0.572964 0.094299 O\n0.907305 0.899893 0.652854 O\n0.693498 0.704896 0.278140 O\n0.427036 0.074891 0.405701 O\n0.316705 0.670467 0.942673 O\n0.560474 0.927476 0.093037 O\n0.295104 0.306502 0.221860 O\n0.927476 0.560474 0.593037 O\n0.751774 0.248226 0.250000 O\n0.072524 0.439526 0.406963 O\n0.704896 0.693498 0.778140 O\n0.439526 0.072524 0.906963 O\n0.683295 0.329533 0.057327 O\n0.572964 0.925109 0.594299 O\n0.306502 0.295104 0.721860 O\n0.092695 0.100107 0.347146 O\n0.074891 0.427036 0.905701 O\n0.104542 0.122754 0.102844 O\n0.100107 0.092695 0.847146 O\n0.248226 0.751774 0.750000 O\n0.122754 0.104542 0.602844 O\n0.329533 0.683295 0.557327 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Lu",
"P",
"O"
],
"chemical_system": "Lu-O-P",
"density": 4.59353420811939,
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"volume": 492.9497713289003,
"volume_molar": 7.812139238295921,
"formula_full": "Lu4 P8 O26",
"formula_reduced": "Lu2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -308.94654474000004,
"energy_per_atom": -8.130172230000001,
"energy_above_hull": null,
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"energy_uncorrected": -291.08454474,
"band_gap": 5.1988,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.713000Z",
"spacegroup": 15
},
{
"id": "mp-971720",
"created_at": "2022-09-04T14:46:59.546759Z",
"structure_string": "Zn1 Ga3\n1.0\n4.161218 0.000000 0.000000\n0.000000 4.161218 0.000000\n0.000000 0.000000 4.161218\nZn Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Ga"
],
"chemical_system": "Ga-Zn",
"density": 6.327809985998714,
"density_atomic": 0.05551349700469352,
"volume": 72.05454917858644,
"volume_molar": 10.848065938794747,
"formula_full": "Zn1 Ga3",
"formula_reduced": "ZnGa3",
"formula_anonymous": "AB3",
"energy": -10.1999355,
"energy_per_atom": -2.549983875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -10.1999355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.547000Z",
"spacegroup": 221
},
{
"id": "mp-779065",
"created_at": "2022-09-04T14:46:59.548037Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n-3.587267 -4.044994 -2.604185\n5.960090 -2.761200 0.054281\n0.027025 -3.105716 5.171977\nLi Mn Co O\n4 4 2 12\ndirect\n0.833278 0.333269 0.166700 Li\n0.833249 0.333213 0.666710 Li\n0.484877 0.988872 0.489441 Li\n0.181743 0.677743 0.843903 Li\n0.999338 0.999877 0.498687 Mn\n0.667368 0.666802 0.834626 Mn\n0.008387 0.999769 0.999198 Mn\n0.658312 0.666934 0.334126 Mn\n0.333335 0.333366 0.166653 Co\n0.333330 0.333352 0.666654 Co\n0.571887 0.352393 0.411244 O\n0.094796 0.314313 0.922058 O\n0.581116 0.359371 0.913339 O\n0.085551 0.307296 0.420020 O\n0.905996 0.686345 0.054853 O\n0.760680 0.980330 0.278500 O\n0.884696 0.678887 0.593035 O\n0.782001 0.987775 0.740307 O\n0.450726 0.652417 0.070881 O\n0.215968 0.014309 0.262428 O\n0.428581 0.649222 0.615040 O\n0.238116 0.017478 0.718269 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.144520997051022,
"density_atomic": 0.09851449919362698,
"volume": 223.31738150299816,
"volume_molar": 6.112948661662161,
"formula_full": "Li4 Mn4 Co2 O12",
"formula_reduced": "Li2Mn2CoO6",
"formula_anonymous": "AB2C2D6",
"energy": -159.33134235,
"energy_per_atom": -7.242333743181818,
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"band_gap": 0.5897000000000001,
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"updated_at": "2021-11-28T01:37:41.691000Z",
"spacegroup": 2
},
{
"id": "mp-1227969",
"created_at": "2022-09-04T14:46:59.548962Z",
"structure_string": "Ca12 Mn8 Sb4 O36\n1.0\n5.579020 0.000000 0.000000\n0.041871 7.683307 0.000000\n0.514588 0.053977 16.453705\nCa Mn Sb O\n12 8 4 36\ndirect\n0.554497 0.745518 0.821517 Ca\n0.554318 0.731791 0.494852 Ca\n0.552776 0.744172 0.168283 Ca\n0.447224 0.255828 0.831717 Ca\n0.445682 0.268209 0.505148 Ca\n0.445503 0.254482 0.178483 Ca\n0.038356 0.734500 0.666868 Ca\n0.047748 0.734613 0.335150 Ca\n0.038195 0.749098 0.998323 Ca\n0.961805 0.250902 0.001677 Ca\n0.952252 0.265387 0.664850 Ca\n0.961644 0.265500 0.333132 Ca\n0.999767 0.499830 0.829932 Mn\n0.000000 0.500000 0.500000 Mn\n0.000233 0.500170 0.170068 Mn\n0.997025 0.001839 0.831276 Mn\n0.000000 0.000000 0.500000 Mn\n0.002975 0.998161 0.168724 Mn\n0.496813 0.500955 0.664511 Mn\n0.503187 0.499045 0.335489 Mn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.494118 0.997787 0.661804 Sb\n0.505882 0.002213 0.338196 Sb\n0.782354 0.536066 0.734921 O\n0.796856 0.539968 0.405495 O\n0.785505 0.549849 0.065281 O\n0.213619 0.051125 0.937958 O\n0.192426 0.045858 0.598896 O\n0.219363 0.050921 0.274661 O\n0.214495 0.450151 0.934719 O\n0.203144 0.460032 0.594505 O\n0.217646 0.463934 0.265079 O\n0.780637 0.949079 0.725339 O\n0.807574 0.954142 0.401104 O\n0.786381 0.948875 0.062042 O\n0.464812 0.749470 0.962664 O\n0.461345 0.745392 0.633429 O\n0.480020 0.748370 0.309710 O\n0.519980 0.251630 0.690290 O\n0.538655 0.254608 0.366571 O\n0.535188 0.250530 0.037336 O\n0.967319 0.749093 0.858362 O\n0.969504 0.752501 0.527515 O\n0.969916 0.749096 0.196606 O\n0.030084 0.250904 0.803394 O\n0.030496 0.247499 0.472485 O\n0.032681 0.250907 0.141638 O\n0.290269 0.542578 0.762727 O\n0.289729 0.540022 0.431071 O\n0.291484 0.552133 0.098047 O\n0.700989 0.051245 0.898930 O\n0.696299 0.046028 0.560054 O\n0.707095 0.043931 0.236834 O\n0.708516 0.447867 0.901953 O\n0.710271 0.459978 0.568929 O\n0.709731 0.457422 0.237273 O\n0.292905 0.956069 0.763166 O\n0.303701 0.953972 0.439946 O\n0.299011 0.948755 0.101070 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.669844949769471,
"density_atomic": 0.08507098062761459,
"volume": 705.2933862681208,
"volume_molar": 7.078960082006124,
"formula_full": "Ca12 Mn8 Sb4 O36",
"formula_reduced": "Ca3Mn2SbO9",
"formula_anonymous": "AB2C3D9",
"energy": -445.69253083,
"energy_per_atom": -7.428208847166667,
"energy_above_hull": null,
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"energy_uncorrected": -407.61653083,
"band_gap": 0.1004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.626000Z",
"spacegroup": 2
},
{
"id": "mp-32736",
"created_at": "2022-09-04T14:46:59.556361Z",
"structure_string": "Er16 Se24\n1.0\n-4.318147 4.318147 12.949656\n4.318147 -4.318147 12.949656\n4.318147 4.318147 -12.949656\nEr Se\n16 24\ndirect\n0.576660 0.470606 0.625763 Er\n0.166656 0.166656 0.000000 Er\n0.875000 0.508173 0.133173 Er\n0.173340 0.299102 0.393945 Er\n0.583344 0.083344 0.500000 Er\n0.905157 0.779394 0.606055 Er\n0.375000 0.741827 0.866827 Er\n0.220606 0.826660 0.125763 Er\n0.491827 0.625000 0.366827 Er\n0.916656 0.416656 0.500000 Er\n0.258173 0.125000 0.633173 Er\n0.700898 0.094843 0.874237 Er\n0.833344 0.833344 0.000000 Er\n0.529394 0.155157 0.106055 Er\n0.844843 0.950898 0.374237 Er\n0.049102 0.423340 0.893945 Er\n0.075279 0.828053 0.614026 Se\n0.864533 0.249646 0.745072 Se\n0.504574 0.119460 0.254928 Se\n0.885467 0.130540 0.885114 Se\n0.245426 0.000354 0.114886 Se\n0.214027 0.461254 0.385974 Se\n0.535973 0.421947 0.747227 Se\n0.403617 0.159904 0.598468 Se\n0.194851 0.596383 0.756288 Se\n0.674721 0.788746 0.252773 Se\n0.840096 0.438563 0.243712 Se\n0.211254 0.464027 0.885974 Se\n0.578053 0.325279 0.114026 Se\n0.561437 0.805149 0.401532 Se\n0.869460 0.754574 0.754928 Se\n0.750354 0.495426 0.614886 Se\n0.538746 0.924721 0.752773 Se\n0.999646 0.114533 0.245072 Se\n0.555149 0.811437 0.901532 Se\n0.171947 0.785973 0.247227 Se\n0.909904 0.653617 0.098468 Se\n0.880540 0.135467 0.385114 Se\n0.188563 0.090096 0.743712 Se\n0.346383 0.444851 0.256288 Se\n",
"nsites": 40,
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"elements": [
"Er",
"Se"
],
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"density": 7.858953731605672,
"density_atomic": 0.04141397556030304,
"volume": 965.8575265674713,
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"formula_full": "Er16 Se24",
"formula_reduced": "Er2Se3",
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"energy": -240.27266105,
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"updated_at": "2021-11-28T01:37:48.809000Z",
"spacegroup": 122
},
{
"id": "mp-1226513",
"created_at": "2022-09-04T14:46:59.557809Z",
"structure_string": "Ce1 Ga3 Pd1\n1.0\n4.311327 0.000000 0.000000\n0.000000 4.311327 0.000000\n2.155663 2.155663 5.300371\nCe Ga Pd\n1 3 1\ndirect\n0.983507 0.983507 0.032986 Ce\n0.746544 0.246544 0.506912 Ga\n0.246544 0.746544 0.506912 Ga\n0.396749 0.396749 0.206502 Ga\n0.626656 0.626656 0.746689 Pd\n",
"nsites": 5,
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"elements": [
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"Ga",
"Pd"
],
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"density": 7.680768828928758,
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"volume": 98.52086063244955,
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"formula_full": "Ce1 Ga3 Pd1",
"formula_reduced": "CeGa3Pd",
"formula_anonymous": "ABC3",
"energy": -23.56305531,
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"updated_at": "2021-11-28T01:37:42.070000Z",
"spacegroup": 107
},
{
"id": "mp-23121",
"created_at": "2022-09-04T14:46:59.562439Z",
"structure_string": "Sr10 P6 Cl2 O24\n1.0\n5.035998 -8.722605 0.000000\n5.035998 8.722605 0.000000\n0.000000 0.000000 7.220869\nSr P Cl O\n10 6 2 24\ndirect\n0.666667 0.333333 0.501946 Sr\n0.666667 0.333333 0.998054 Sr\n0.999466 0.253834 0.250000 Sr\n0.745632 0.999466 0.750000 Sr\n0.253834 0.254368 0.750000 Sr\n0.746166 0.745632 0.250000 Sr\n0.254368 0.000534 0.250000 Sr\n0.000534 0.746166 0.750000 Sr\n0.333333 0.666667 0.001946 Sr\n0.333333 0.666667 0.498054 Sr\n0.408203 0.374358 0.250000 P\n0.033845 0.408203 0.750000 P\n0.374358 0.966155 0.750000 P\n0.591797 0.625642 0.750000 P\n0.625642 0.033845 0.250000 P\n0.966155 0.591797 0.250000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.343360 0.485731 0.250000 O\n0.857629 0.343360 0.750000 O\n0.485731 0.142371 0.750000 O\n0.514269 0.857629 0.250000 O\n0.142371 0.656640 0.250000 O\n0.656640 0.514269 0.750000 O\n0.587687 0.465073 0.250000 O\n0.122613 0.587687 0.750000 O\n0.465073 0.877387 0.750000 O\n0.534927 0.122613 0.250000 O\n0.877387 0.412313 0.250000 O\n0.412313 0.534927 0.750000 O\n0.355681 0.269309 0.075702 O\n0.086372 0.355681 0.575702 O\n0.269309 0.913628 0.575702 O\n0.730691 0.086372 0.075702 O\n0.913628 0.644319 0.075702 O\n0.644319 0.730691 0.575702 O\n0.644319 0.730691 0.924298 O\n0.913628 0.644319 0.424298 O\n0.730691 0.086372 0.424298 O\n0.269309 0.913628 0.924298 O\n0.086372 0.355681 0.924298 O\n0.355681 0.269309 0.424298 O\n",
"nsites": 42,
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"elements": [
"Sr",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Sr",
"density": 3.9706775046463902,
"density_atomic": 0.06620611035058169,
"volume": 634.3825332374474,
"volume_molar": 9.09604978771735,
"formula_full": "Sr10 P6 Cl2 O24",
"formula_reduced": "Sr5P3ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -311.74730417,
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"updated_at": "2021-11-28T01:37:46.104000Z",
"spacegroup": 176
},
{
"id": "mp-691111",
"created_at": "2022-09-04T14:46:59.602756Z",
"structure_string": "Fe12 Co6 O24\n1.0\n3.000579 5.169528 0.000000\n-3.000579 5.169528 0.000000\n0.000000 0.000398 14.644712\nFe Co O\n12 6 24\ndirect\n0.829149 0.504801 0.789668 Fe\n0.333330 0.501433 0.668232 Fe\n0.499766 0.163104 0.456222 Fe\n0.332371 0.001206 0.666895 Fe\n0.498567 0.666670 0.331768 Fe\n0.170296 0.831738 0.122878 Fe\n0.998794 0.667629 0.333105 Fe\n0.836896 0.500234 0.543778 Fe\n0.668138 0.833516 0.999416 Fe\n0.495199 0.170851 0.210332 Fe\n0.166484 0.331862 0.000584 Fe\n0.168262 0.829704 0.877122 Fe\n0.502756 0.167179 0.834837 Co\n0.164209 0.835791 0.500000 Co\n0.998336 0.167922 0.333100 Co\n0.832078 0.001664 0.666900 Co\n0.832821 0.497244 0.165163 Co\n0.667921 0.332079 0.000000 Co\n0.657441 0.331664 0.747006 O\n0.644575 0.853021 0.744899 O\n0.488262 0.169478 0.590436 O\n0.184053 0.319181 0.743868 O\n0.480841 0.682467 0.590278 O\n0.329520 0.987495 0.413580 O\n0.179971 0.829286 0.744398 O\n0.019956 0.150933 0.588778 O\n0.317533 0.519159 0.409722 O\n0.170714 0.820029 0.255602 O\n0.012505 0.670480 0.586420 O\n0.849067 0.980044 0.411222 O\n0.146979 0.355425 0.255101 O\n0.994978 0.659912 0.077279 O\n0.680819 0.815947 0.256132 O\n0.830522 0.511738 0.409564 O\n0.002282 0.177399 0.080155 O\n0.833120 0.498597 0.924044 O\n0.668336 0.342559 0.252994 O\n0.515927 0.666872 0.079608 O\n0.822601 0.997718 0.919845 O\n0.501403 0.166880 0.075956 O\n0.333128 0.484073 0.920392 O\n0.340088 0.005022 0.922721 O\n",
"nsites": 42,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.145173941744069,
"density_atomic": 0.09244480313777045,
"volume": 454.32516025165216,
"volume_molar": 6.51430968058335,
"formula_full": "Fe12 Co6 O24",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -326.6309771,
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"updated_at": "2021-11-28T01:37:47.248000Z",
"spacegroup": 5
},
{
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{
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