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{
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"results": [
{
"id": "mp-1282829",
"created_at": "2022-09-04T14:43:36.753292Z",
"structure_string": "Li6 Cr10 O16\n1.0\n-5.255389 -1.571056 2.576891\n-5.312647 4.683039 -7.859126\n-3.558818 -4.188720 -2.634351\nLi Cr O\n6 10 16\ndirect\n0.250078 0.249994 0.999907 Li\n0.749789 0.750002 0.000203 Li\n0.002702 0.500544 0.998651 Li\n0.497354 0.999420 0.001322 Li\n0.499181 0.500527 0.501414 Li\n0.000788 0.999505 0.498606 Li\n0.249979 0.750000 0.500049 Cr\n0.750077 0.250007 0.999926 Cr\n0.499818 0.999486 0.503387 Cr\n0.000155 0.500492 0.496608 Cr\n0.250080 0.250002 0.499969 Cr\n0.749993 0.249999 0.499996 Cr\n0.995346 0.001904 0.998523 Cr\n0.504653 0.498100 0.001545 Cr\n0.249959 0.750004 0.000070 Cr\n0.749896 0.749988 0.499994 Cr\n0.885550 0.631386 0.260412 O\n0.387910 0.130920 0.262953 O\n0.112188 0.369106 0.736949 O\n0.614413 0.868604 0.739589 O\n0.630892 0.879910 0.267103 O\n0.138148 0.381445 0.263341 O\n0.390360 0.631359 0.766628 O\n0.885023 0.134295 0.758130 O\n0.154221 0.866863 0.732773 O\n0.653103 0.367338 0.733856 O\n0.847003 0.132675 0.265983 O\n0.345630 0.633232 0.267294 O\n0.615132 0.365708 0.241817 O\n0.109606 0.868631 0.233377 O\n0.362008 0.118551 0.736596 O\n0.868967 0.620005 0.733026 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.293959154595741,
"density_atomic": 0.10120903596064239,
"volume": 316.17730271083684,
"volume_molar": 5.95020069388059,
"formula_full": "Li6 Cr10 O16",
"formula_reduced": "Li3Cr5O8",
"formula_anonymous": "A3B5C8",
"energy": -258.50375132,
"energy_per_atom": -8.07824222875,
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"band_gap": 0.5731999999999999,
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"is_magnetic": true,
"total_magnetization": 2.0005799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.161000Z",
"spacegroup": 12
},
{
"id": "mp-996162",
"created_at": "2022-09-04T14:43:36.753636Z",
"structure_string": "Nb4 Al2 C2\n1.0\n1.567208 -2.714485 0.000000\n1.567208 2.714485 0.000000\n0.000000 0.000000 13.899194\nNb Al C\n4 2 2\ndirect\n0.333333 0.666667 0.410905 Nb\n0.666667 0.333333 0.589095 Nb\n0.666667 0.333333 0.910905 Nb\n0.333333 0.666667 0.089095 Nb\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Al",
"C"
],
"chemical_system": "Al-C-Nb",
"density": 6.313226319595051,
"density_atomic": 0.06764820675028665,
"volume": 118.25886278894008,
"volume_molar": 8.902143972906542,
"formula_full": "Nb4 Al2 C2",
"formula_reduced": "Nb2AlC",
"formula_anonymous": "ABC2",
"energy": -70.39404902,
"energy_per_atom": -8.7992561275,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -70.39404902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.643000Z",
"spacegroup": 194
},
{
"id": "mp-1218559",
"created_at": "2022-09-04T14:43:36.755417Z",
"structure_string": "Sr3 La1 Mn4 O10\n1.0\n3.974570 0.000000 0.000000\n0.000000 5.624422 0.000000\n0.000000 0.022252 10.848793\nSr La Mn O\n3 1 4 10\ndirect\n0.500000 0.788290 0.860914 Sr\n0.500000 0.712025 0.371110 Sr\n0.500000 0.289011 0.632541 Sr\n0.500000 0.199758 0.134480 La\n0.000000 0.235027 0.377673 Mn\n0.000000 0.765716 0.622612 Mn\n0.000000 0.730702 0.120533 Mn\n0.000000 0.268323 0.879404 Mn\n0.000000 0.946820 0.275396 O\n0.000000 0.047536 0.727924 O\n0.000000 0.425933 0.208487 O\n0.000000 0.547910 0.777116 O\n0.000000 0.502820 0.497843 O\n0.000000 0.018271 0.009950 O\n0.500000 0.214616 0.386511 O\n0.500000 0.795993 0.604022 O\n0.500000 0.714204 0.104885 O\n0.500000 0.297045 0.908600 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.351001622694321,
"density_atomic": 0.0742203561290244,
"volume": 242.52106751830812,
"volume_molar": 8.113866699226195,
"formula_full": "Sr3 La1 Mn4 O10",
"formula_reduced": "Sr3LaMn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -144.4157989,
"energy_per_atom": -8.023099938888889,
"energy_above_hull": null,
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"energy_uncorrected": -130.8737989,
"band_gap": 0.0,
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"total_magnetization": 17.006241,
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"updated_at": "2021-11-28T01:36:19.379000Z",
"spacegroup": 6
},
{
"id": "mp-20311",
"created_at": "2022-09-04T14:43:37.149890Z",
"structure_string": "Fe2 Se2\n1.0\n3.688905 0.000000 0.000000\n0.000000 3.688905 0.000000\n0.000000 0.000000 5.854194\nFe Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.764815 Se\n0.500000 0.000000 0.235185 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Se"
],
"chemical_system": "Fe-Se",
"density": 5.619828229873189,
"density_atomic": 0.05021089226514377,
"volume": 79.66398961559156,
"volume_molar": 11.993693974206767,
"formula_full": "Fe2 Se2",
"formula_reduced": "FeSe",
"formula_anonymous": "AB",
"energy": -25.96349237,
"energy_per_atom": -6.4908730925,
"energy_above_hull": null,
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"energy_uncorrected": -25.01949237,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.140000Z",
"spacegroup": 129
},
{
"id": "mp-1180550",
"created_at": "2022-09-04T14:43:36.756833Z",
"structure_string": "Na4 Zr2 P4 O22\n1.0\n5.356917 0.000000 0.000000\n0.175547 8.900327 0.000000\n0.357856 3.535525 10.367996\nNa Zr P O\n4 2 4 22\ndirect\n0.951974 0.051895 0.679646 Na\n0.514565 0.335894 0.828143 Na\n0.987089 0.931590 0.341228 Na\n0.525225 0.683493 0.410181 Na\n0.020938 0.999489 0.003285 Zr\n0.475785 0.488957 0.084742 Zr\n0.523898 0.887070 0.855458 P\n0.962586 0.617123 0.224627 P\n0.506517 0.061651 0.197109 P\n0.995417 0.416663 0.890198 P\n0.709808 0.009780 0.879953 O\n0.255105 0.962463 0.849813 O\n0.525972 0.728114 0.966899 O\n0.614024 0.879329 0.723271 O\n0.201422 0.518710 0.216282 O\n0.723905 0.523952 0.216469 O\n0.972392 0.766059 0.100659 O\n0.950791 0.664264 0.346957 O\n0.303160 0.997297 0.128659 O\n0.762050 0.061602 0.124578 O\n0.439046 0.238689 0.181260 O\n0.525235 0.954980 0.335805 O\n0.759244 0.413401 0.978669 O\n0.219726 0.489457 0.937539 O\n0.085750 0.240330 0.907918 O\n0.925829 0.488857 0.750343 O\n0.020062 0.216942 0.252571 O\n0.487943 0.282293 0.583968 O\n0.325729 0.386288 0.541026 O\n0.162705 0.788622 0.648726 O\n0.115082 0.917751 0.546632 O\n0.382027 0.728793 0.649586 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Zr",
"P",
"O"
],
"chemical_system": "Na-O-P-Zr",
"density": 2.520356248369412,
"density_atomic": 0.0647342732757251,
"volume": 494.3285585937021,
"volume_molar": 9.302863004809943,
"formula_full": "Na4 Zr2 P4 O22",
"formula_reduced": "Na2ZrP2O11",
"formula_anonymous": "AB2C2D11",
"energy": -212.79811077,
"energy_per_atom": -6.6499409615625,
"energy_above_hull": null,
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"energy_uncorrected": -212.79811077,
"band_gap": 0.2473,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.713000Z",
"spacegroup": 1
},
{
"id": "mp-1210493",
"created_at": "2022-09-04T14:43:36.761407Z",
"structure_string": "Na1 Fe9 Si6 B3 H3 O31\n1.0\n5.400043 -8.237924 0.000000\n5.400043 8.237924 0.000000\n-7.167151 0.000000 6.756908\nNa Fe Si B H O\n1 9 6 3 3 31\ndirect\n0.462118 0.462118 0.462118 Na\n0.806879 0.577144 0.142613 Fe\n0.577144 0.142613 0.806879 Fe\n0.806879 0.142613 0.577144 Fe\n0.142613 0.806879 0.577144 Fe\n0.577144 0.806879 0.142613 Fe\n0.142613 0.577144 0.806879 Fe\n0.998544 0.813536 0.813536 Fe\n0.813536 0.813536 0.998544 Fe\n0.813536 0.998544 0.813536 Fe\n0.039882 0.413980 0.225033 Si\n0.413980 0.225033 0.039882 Si\n0.039882 0.225033 0.413980 Si\n0.225033 0.039882 0.413980 Si\n0.413980 0.039882 0.225033 Si\n0.225033 0.413980 0.039882 Si\n0.470109 0.796984 0.796984 B\n0.796984 0.796984 0.470109 B\n0.796984 0.470109 0.796984 B\n0.863117 0.495210 0.495210 H\n0.495210 0.495210 0.863117 H\n0.495210 0.863117 0.495210 H\n0.996593 0.618104 0.618104 O\n0.618104 0.618104 0.996593 O\n0.618104 0.996593 0.618104 O\n0.730203 0.404804 0.874774 O\n0.404804 0.874774 0.730203 O\n0.730203 0.874774 0.404804 O\n0.874774 0.730203 0.404804 O\n0.404804 0.730203 0.874774 O\n0.874774 0.404804 0.730203 O\n0.831030 0.205297 0.005622 O\n0.205297 0.005622 0.831030 O\n0.831030 0.005622 0.205297 O\n0.005622 0.831030 0.205297 O\n0.205297 0.831030 0.005622 O\n0.005622 0.205297 0.831030 O\n0.492122 0.220408 0.220408 O\n0.220408 0.220408 0.492122 O\n0.220408 0.492122 0.220408 O\n0.580597 0.304604 0.022909 O\n0.304604 0.022909 0.580597 O\n0.580597 0.022909 0.304604 O\n0.022909 0.580597 0.304604 O\n0.304604 0.580597 0.022909 O\n0.022909 0.304604 0.580597 O\n0.113857 0.385652 0.385652 O\n0.385652 0.385652 0.113857 O\n0.385652 0.113857 0.385652 O\n0.996929 0.996929 0.996929 O\n0.604478 0.786812 0.786812 O\n0.786812 0.786812 0.604478 O\n0.786812 0.604478 0.786812 O\n",
"nsites": 53,
"nelements": 6,
"elements": [
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"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-Si",
"density": 3.3852107395987474,
"density_atomic": 0.08816229136720571,
"volume": 601.1640484620474,
"volume_molar": 6.830744376773416,
"formula_full": "Na1 Fe9 Si6 B3 H3 O31",
"formula_reduced": "NaFe9Si6B3H3O31",
"formula_anonymous": "AB3C3D6E9F31",
"energy": -418.96644954,
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"updated_at": "2021-11-28T01:36:23.616000Z",
"spacegroup": 160
},
{
"id": "mp-10152",
"created_at": "2022-09-04T14:43:36.765890Z",
"structure_string": "La2 Si4 Ir4\n1.0\n4.212803 0.000000 0.000000\n0.000000 4.212803 0.000000\n0.000000 0.000000 10.061702\nLa Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.257156 La\n0.000000 0.500000 0.742844 La\n0.000000 0.500000 0.127781 Si\n0.500000 0.000000 0.872219 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.372995 Ir\n0.500000 0.000000 0.627005 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n",
"nsites": 10,
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"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ir-La-Si",
"density": 10.777713314726839,
"density_atomic": 0.055999770525837905,
"volume": 178.57216031601538,
"volume_molar": 10.753866852403307,
"formula_full": "La2 Si4 Ir4",
"formula_reduced": "La(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -77.05951508,
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"updated_at": "2021-11-28T01:36:22.582000Z",
"spacegroup": 129
},
{
"id": "mp-778762",
"created_at": "2022-09-04T14:43:36.892556Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.252576 0.033959 0.042173\n-0.306475 13.930215 0.020942\n2.353099 4.710266 10.330571\nLi Mn B O\n6 12 12 36\ndirect\n0.226846 0.623347 0.230039 Li\n0.256372 0.896144 0.765642 Li\n0.429508 0.706518 0.436600 Li\n0.411650 0.430816 0.894074 Li\n0.590259 0.284085 0.542481 Li\n0.754675 0.108259 0.229142 Li\n0.009777 0.826201 0.299806 Mn\n0.072278 0.437267 0.184625 Mn\n0.337845 0.845180 0.023564 Mn\n0.295160 0.245121 0.128316 Mn\n0.344302 0.475782 0.638555 Mn\n0.396709 0.094933 0.520293 Mn\n0.595705 0.891865 0.480016 Mn\n0.667914 0.517180 0.354825 Mn\n0.736083 0.760404 0.856410 Mn\n0.675895 0.141605 0.977232 Mn\n0.953951 0.571588 0.791321 Mn\n0.995059 0.167358 0.697761 Mn\n0.103355 0.399100 0.479416 B\n0.157424 0.024429 0.354433 B\n0.182939 0.664809 0.965024 B\n0.559840 0.923447 0.202069 B\n0.233804 0.251014 0.871603 B\n0.512142 0.323915 0.299003 B\n0.484744 0.659553 0.696312 B\n0.760965 0.737404 0.135343 B\n0.435775 0.072567 0.788423 B\n0.840062 0.348277 0.018190 B\n0.829061 0.984210 0.642331 B\n0.895271 0.599640 0.525419 B\n0.006211 0.758598 0.155152 O\n0.084070 0.364215 0.043975 O\n0.012390 0.927794 0.400359 O\n0.061162 0.475631 0.365026 O\n0.087183 0.114083 0.269407 O\n0.068739 0.679955 0.432918 O\n0.213558 0.591556 0.077512 O\n0.356329 0.896357 0.154485 O\n0.045396 0.199229 0.843048 O\n0.319757 0.319836 0.234314 O\n0.347740 0.415092 0.511935 O\n0.391800 0.030274 0.398717 O\n0.300939 0.977795 0.863661 O\n0.430324 0.738828 0.595540 O\n0.341566 0.555186 0.750802 O\n0.583322 0.658118 0.230002 O\n0.704373 0.800891 0.016805 O\n0.314679 0.769520 0.910865 O\n0.376917 0.140993 0.666519 O\n0.602991 0.847875 0.317747 O\n0.352172 0.349831 0.793320 O\n0.296661 0.195909 0.991652 O\n0.700219 0.246118 0.084543 O\n0.540718 0.239154 0.406035 O\n0.666570 0.417707 0.257410 O\n0.695291 0.020284 0.143504 O\n0.586475 0.970893 0.611806 O\n0.648398 0.577682 0.505313 O\n0.674828 0.665778 0.759567 O\n0.643205 0.114632 0.814985 O\n0.746408 0.429604 0.932414 O\n0.936052 0.311489 0.559353 O\n0.933553 0.899643 0.714585 O\n0.956925 0.532402 0.642797 O\n0.962140 0.086902 0.592043 O\n0.018681 0.651839 0.891043 O\n",
"nsites": 66,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.097666895119212,
"density_atomic": 0.08752960007928554,
"volume": 754.0306358102433,
"volume_molar": 6.880119130608459,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
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"energy": -539.79784357,
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"updated_at": "2021-11-28T01:36:15.481000Z",
"spacegroup": 1
},
{
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{
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}