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{
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"results": [
{
"id": "mp-1110639",
"created_at": "2022-09-04T14:46:40.260600Z",
"structure_string": "Cs1 K2 Sc1 F6\n1.0\n0.000000 4.813318 4.813318\n4.813318 0.000000 4.813318\n4.813318 4.813318 0.000000\nCs K Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.788810 0.211190 0.211190 F\n0.211190 0.211190 0.788810 F\n0.211190 0.788810 0.788810 F\n0.211190 0.788810 0.211190 F\n0.788810 0.211190 0.788810 F\n0.788810 0.788810 0.211190 F\n",
"nsites": 10,
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"Sc",
"F"
],
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"density": 2.7551417485056238,
"density_atomic": 0.04483697858640143,
"volume": 223.03019327517515,
"volume_molar": 13.431192176331102,
"formula_full": "Cs1 K2 Sc1 F6",
"formula_reduced": "CsK2ScF6",
"formula_anonymous": "ABC2D6",
"energy": -55.39922621000001,
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"spacegroup": 225
},
{
"id": "mp-1185967",
"created_at": "2022-09-04T14:45:19.618278Z",
"structure_string": "Mg2 Si6\n1.0\n2.829657 -4.901109 0.000000\n2.829657 4.901109 0.000000\n0.000000 0.000000 4.717958\nMg Si\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.153092 0.306183 0.250000 Si\n0.153092 0.846908 0.250000 Si\n0.693817 0.846908 0.250000 Si\n0.306183 0.153092 0.750000 Si\n0.846908 0.153092 0.750000 Si\n0.846908 0.693817 0.750000 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.755133870999804,
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"volume": 130.86159897796756,
"volume_molar": 9.85083711404991,
"formula_full": "Mg2 Si6",
"formula_reduced": "MgSi3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:55.554000Z",
"spacegroup": 194
},
{
"id": "mp-753951",
"created_at": "2022-09-04T14:45:00.647790Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.946293 4.821744 0.138262\n-2.946147 4.821635 -0.137573\n-0.163146 0.000668 9.406733\nLi Fe Si O\n4 2 4 12\ndirect\n0.604061 0.735898 0.881649 Li\n0.264008 0.395930 0.381666 Li\n0.735956 0.603995 0.618350 Li\n0.395889 0.264063 0.118354 Li\n0.260480 0.260052 0.749994 Fe\n0.739661 0.740113 0.249872 Fe\n0.139654 0.805404 0.632234 Si\n0.194597 0.860300 0.132247 Si\n0.805434 0.139659 0.867764 Si\n0.860306 0.194671 0.367790 Si\n0.376143 0.858796 0.698805 O\n0.141196 0.623845 0.198765 O\n0.225476 0.497452 0.586302 O\n0.502572 0.774486 0.086297 O\n0.887817 0.887811 0.750021 O\n0.999995 0.000011 0.500010 O\n0.112158 0.112110 0.249996 O\n0.999973 0.999974 0.000025 O\n0.497476 0.225456 0.913734 O\n0.774463 0.502644 0.413653 O\n0.858880 0.376081 0.801211 O\n0.623806 0.141249 0.301262 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7551151784681176,
"density_atomic": 0.0822502080382803,
"volume": 267.47652710812497,
"volume_molar": 7.321733164732201,
"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -165.13624265,
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"updated_at": "2021-11-28T01:36:47.133000Z",
"spacegroup": 15
},
{
"id": "mp-774499",
"created_at": "2022-09-04T14:39:42.951721Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n0.091895 5.290933 0.001546\n-0.009769 0.004085 13.054562\n8.965675 0.115732 -0.006687\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.765674 0.118184 0.081580 Na\n0.765691 0.618207 0.081565 Na\n0.234609 0.368130 0.919642 Na\n0.234565 0.868127 0.919676 Na\n0.252254 0.238987 0.268628 Na\n0.252263 0.738997 0.268641 Na\n0.748071 0.489492 0.731601 Na\n0.748048 0.989469 0.731625 Na\n0.782080 0.880909 0.345101 Fe\n0.218089 0.631308 0.654591 Fe\n0.782093 0.381048 0.345138 Fe\n0.218188 0.131329 0.654625 Fe\n0.722088 0.126897 0.425145 P\n0.722076 0.626892 0.425172 P\n0.278567 0.377156 0.574289 P\n0.278295 0.877042 0.574205 P\n0.720497 0.374407 0.068376 C\n0.720434 0.874415 0.068411 C\n0.278800 0.124607 0.932046 C\n0.278814 0.624604 0.932039 C\n0.313424 0.132737 0.070935 O\n0.313423 0.632717 0.070922 O\n0.687985 0.384204 0.929648 O\n0.687774 0.884290 0.929688 O\n0.946664 0.372571 0.125895 O\n0.946609 0.872546 0.125869 O\n0.052043 0.124370 0.875561 O\n0.052045 0.624378 0.875564 O\n0.531392 0.368039 0.166155 O\n0.531370 0.868011 0.166239 O\n0.466260 0.117993 0.833015 O\n0.466249 0.618007 0.832996 O\n0.772866 0.032798 0.322502 O\n0.772897 0.532821 0.322482 O\n0.227685 0.283396 0.677145 O\n0.227464 0.783386 0.677193 O\n0.789238 0.221056 0.325732 O\n0.789319 0.721011 0.325738 O\n0.210503 0.471347 0.673895 O\n0.210710 0.971324 0.673810 O\n0.120857 0.371417 0.432580 O\n0.120385 0.871411 0.432537 O\n0.880275 0.121850 0.566573 O\n0.880268 0.621868 0.566542 O\n0.436544 0.132659 0.472092 O\n0.436505 0.632664 0.472063 O\n0.564264 0.383245 0.527488 O\n0.563784 0.882747 0.527043 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.7550680556371003,
"density_atomic": 0.07752849294396276,
"volume": 619.1272160377757,
"volume_molar": 7.767648423596697,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.32543713,
"energy_per_atom": -7.277613273541667,
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"energy_uncorrected": -321.06543713,
"band_gap": 2.1612,
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"is_magnetic": true,
"total_magnetization": 5.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.373000Z",
"spacegroup": 4
},
{
"id": "mp-1198428",
"created_at": "2022-09-04T14:47:29.415500Z",
"structure_string": "Sb4 Te4 N36 F24\n1.0\n8.864794 0.000000 0.000000\n0.000000 9.600302 0.000000\n0.000000 2.411725 13.864343\nSb Te N F\n4 4 36 24\ndirect\n0.246535 0.167031 0.922048 Sb\n0.746535 0.832969 0.577952 Sb\n0.753465 0.832969 0.077952 Sb\n0.253465 0.167031 0.422048 Sb\n0.230235 0.881274 0.209079 Te\n0.730235 0.118726 0.290921 Te\n0.769765 0.118726 0.790921 Te\n0.269765 0.881274 0.709079 Te\n0.063160 0.833273 0.308873 N\n0.563160 0.166727 0.191127 N\n0.936840 0.166727 0.691127 N\n0.436840 0.833273 0.808873 N\n0.024863 0.707771 0.331419 N\n0.524863 0.292229 0.168581 N\n0.975137 0.292229 0.668581 N\n0.475137 0.707771 0.831419 N\n0.978893 0.596519 0.357705 N\n0.478893 0.403481 0.142295 N\n0.021107 0.403481 0.642295 N\n0.521107 0.596519 0.857705 N\n0.409663 0.839987 0.300522 N\n0.909663 0.160013 0.199478 N\n0.590337 0.160013 0.699478 N\n0.090337 0.839987 0.800522 N\n0.464540 0.719375 0.313750 N\n0.964540 0.280625 0.186250 N\n0.535460 0.280625 0.686250 N\n0.035460 0.719375 0.813750 N\n0.526024 0.613317 0.331427 N\n0.026024 0.386683 0.168573 N\n0.473976 0.386683 0.668573 N\n0.973976 0.613317 0.831427 N\n0.236694 0.682138 0.178816 N\n0.736694 0.317862 0.321184 N\n0.763306 0.317862 0.821184 N\n0.263306 0.682138 0.678816 N\n0.228995 0.665274 0.093673 N\n0.728995 0.334726 0.406327 N\n0.771005 0.334726 0.906327 N\n0.271005 0.665274 0.593673 N\n0.223110 0.634983 0.018706 N\n0.723110 0.365017 0.481294 N\n0.776890 0.365017 0.981294 N\n0.276890 0.634983 0.518706 N\n0.219890 0.356508 0.858096 F\n0.719890 0.643492 0.641904 F\n0.780110 0.643492 0.141904 F\n0.280110 0.356508 0.358096 F\n0.269165 0.974469 0.985744 F\n0.769165 0.025531 0.514256 F\n0.730835 0.025531 0.014256 F\n0.230835 0.974469 0.485744 F\n0.263309 0.102578 0.797380 F\n0.763309 0.897422 0.702620 F\n0.736691 0.897422 0.202620 F\n0.236691 0.102578 0.297380 F\n0.030862 0.139035 0.914589 F\n0.530862 0.860965 0.585411 F\n0.969138 0.860965 0.085411 F\n0.469138 0.139035 0.414589 F\n0.461036 0.192062 0.919732 F\n0.961036 0.807938 0.580268 F\n0.538964 0.807938 0.080268 F\n0.038964 0.192062 0.419732 F\n0.229170 0.219543 0.046695 F\n0.729170 0.780457 0.453305 F\n0.770830 0.780457 0.953305 F\n0.270830 0.219543 0.546695 F\n",
"nsites": 68,
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"elements": [
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"Te",
"N",
"F"
],
"chemical_system": "F-N-Sb-Te",
"density": 2.755051546614364,
"density_atomic": 0.057630989408970226,
"volume": 1179.9207457197645,
"volume_molar": 10.449483553483219,
"formula_full": "Sb4 Te4 N36 F24",
"formula_reduced": "SbTe(N3F2)3",
"formula_anonymous": "ABC6D9",
"energy": -436.95640218,
"energy_per_atom": -6.425829443823529,
"energy_above_hull": null,
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"band_gap": 2.893,
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"updated_at": "2021-11-28T01:38:09.963000Z",
"spacegroup": 14
},
{
"id": "mp-1026405",
"created_at": "2022-09-04T14:42:53.421935Z",
"structure_string": "Hf1 Mg14 Ga1\n1.0\n6.355473 0.000000 -0.000000\n-3.177737 5.504001 0.000000\n0.000000 0.000000 10.139787\nHf Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.164898 0.832449 0.125000 Mg\n0.171762 0.835880 0.625000 Mg\n0.667551 0.335102 0.125000 Mg\n0.664120 0.328238 0.625000 Mg\n0.667551 0.832449 0.125000 Mg\n0.664120 0.835880 0.625000 Mg\n0.328777 0.171223 0.374413 Mg\n0.328777 0.171223 0.875587 Mg\n0.328777 0.657556 0.374413 Mg\n0.328777 0.657556 0.875587 Mg\n0.842444 0.171223 0.374413 Mg\n0.842444 0.171223 0.875587 Mg\n0.833333 0.666667 0.380319 Mg\n0.833333 0.666667 0.869681 Mg\n0.166667 0.333333 0.125000 Ga\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ga-Hf-Mg",
"density": 2.755039340160696,
"density_atomic": 0.04510916294681426,
"volume": 354.69512078654003,
"volume_molar": 13.350149651635913,
"formula_full": "Hf1 Mg14 Ga1",
"formula_reduced": "HfMg14Ga",
"formula_anonymous": "ABC14",
"energy": -35.08413031,
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"updated_at": "2021-11-28T01:36:02.093000Z",
"spacegroup": 187
},
{
"id": "mp-1233397",
"created_at": "2022-09-04T14:46:23.294089Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.239763 0.082106 -2.469599\n-0.570588 7.581797 -1.445213\n0.245299 0.128057 10.813512\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.788829 0.111100 0.771874 K\n0.211171 0.888900 0.228126 K\n0.500000 0.000000 0.000000 Mg\n0.660045 0.332766 0.338224 Fe\n0.339955 0.667234 0.661776 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.662191 0.734209 0.518745 P\n0.337809 0.265791 0.481255 P\n0.289772 0.093468 0.809196 P\n0.710228 0.906532 0.190804 P\n0.069813 0.591986 0.842042 P\n0.930187 0.408014 0.157958 P\n0.715497 0.559217 0.456553 O\n0.284503 0.440783 0.543447 O\n0.812292 0.879867 0.565404 O\n0.187708 0.120133 0.434596 O\n0.607820 0.078373 0.204371 O\n0.392180 0.921627 0.795629 O\n0.443942 0.222568 0.906043 O\n0.556058 0.777432 0.093957 O\n0.861126 0.855891 0.298291 O\n0.138874 0.144109 0.701709 O\n0.882117 0.357365 0.270782 O\n0.117883 0.642635 0.729218 O\n0.790470 0.457772 0.042171 O\n0.209530 0.542228 0.957829 O\n0.430301 0.273666 0.375578 O\n0.569699 0.726334 0.624422 O\n0.811525 0.205366 0.464473 F\n0.188475 0.794634 0.535527 F\n0.514198 0.419160 0.176365 F\n0.485802 0.580840 0.823635 F\n0.807028 0.954907 0.078731 F\n0.192972 0.045093 0.921269 F\n0.907319 0.447058 0.785042 F\n0.092681 0.552942 0.214958 F\n0.493755 0.204567 0.601317 F\n0.506245 0.795433 0.398683 F\n0.039906 0.254672 0.103450 F\n0.960094 0.745328 0.896550 F\n",
"nsites": 41,
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"elements": [
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"P",
"O",
"F"
],
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"density": 2.754968086401172,
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"volume": 600.1489220745756,
"volume_molar": 8.815076306574063,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -280.72989726000003,
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"updated_at": "2021-11-28T01:37:32.270000Z",
"spacegroup": 2
},
{
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}