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{
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"results": [
{
"id": "mp-753953",
"created_at": "2022-09-04T14:46:06.176820Z",
"structure_string": "Gd4 As4 O12\n1.0\n12.060432 0.000000 0.000000\n0.000000 4.442310 0.000000\n0.000000 3.259152 5.624050\nGd As O\n4 4 12\ndirect\n0.354941 0.645815 0.349335 Gd\n0.145059 0.645815 0.849335 Gd\n0.854941 0.354185 0.150665 Gd\n0.645059 0.354185 0.650665 Gd\n0.067634 0.788613 0.277266 As\n0.567634 0.211387 0.222734 As\n0.432366 0.788613 0.777266 As\n0.932366 0.211387 0.722734 As\n0.176522 0.613710 0.498306 O\n0.152216 0.047420 0.012383 O\n0.449937 0.441394 0.709771 O\n0.949937 0.558606 0.790229 O\n0.652216 0.952580 0.487617 O\n0.676522 0.386290 0.001694 O\n0.323478 0.613710 0.998306 O\n0.347784 0.047420 0.512383 O\n0.050063 0.441394 0.209771 O\n0.550063 0.558606 0.290229 O\n0.847784 0.952580 0.987617 O\n0.823478 0.386290 0.501694 O\n",
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"spacegroup": 14
},
{
"id": "mp-756608",
"created_at": "2022-09-04T14:46:06.181893Z",
"structure_string": "Li4 Cr3 Ni2 Sb3 O16\n1.0\n3.052937 5.260954 0.000000\n-3.052937 5.260954 0.000000\n0.000000 0.121694 9.791791\nLi Cr Ni Sb O\n4 3 2 3 16\ndirect\n0.670558 0.670558 0.901644 Li\n0.010810 0.010810 0.006591 Li\n0.013173 0.013173 0.490461 Li\n0.335417 0.335417 0.370490 Li\n0.829856 0.336940 0.215024 Cr\n0.336940 0.829856 0.215024 Cr\n0.168215 0.168215 0.716550 Cr\n0.655309 0.655309 0.473175 Ni\n0.327681 0.327681 0.010870 Ni\n0.829290 0.829290 0.214679 Sb\n0.662053 0.168109 0.715785 Sb\n0.168109 0.662053 0.715785 Sb\n0.838584 0.312050 0.606227 O\n0.515998 0.515998 0.332290 O\n0.667767 0.667767 0.104680 O\n0.997211 0.997211 0.311720 O\n0.999323 0.999323 0.820334 O\n0.312050 0.838584 0.606227 O\n0.963437 0.519464 0.336555 O\n0.519464 0.963437 0.336555 O\n0.159934 0.159934 0.105822 O\n0.844648 0.844648 0.603181 O\n0.486528 0.032913 0.830088 O\n0.032913 0.486528 0.830088 O\n0.333636 0.333636 0.602854 O\n0.683543 0.152651 0.101271 O\n0.485777 0.485777 0.832605 O\n0.152651 0.683543 0.101271 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Cr",
"Ni",
"Sb",
"O"
],
"chemical_system": "Cr-Li-Ni-O-Sb",
"density": 4.869657165148317,
"density_atomic": 0.0890191726694925,
"volume": 314.53898256230144,
"volume_molar": 6.764992955347731,
"formula_full": "Li4 Cr3 Ni2 Sb3 O16",
"formula_reduced": "Li4Cr3Ni2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.57829523,
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"band_gap": 0.2989999999999995,
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"updated_at": "2021-11-28T01:37:26.216000Z",
"spacegroup": 8
},
{
"id": "mp-1180172",
"created_at": "2022-09-04T14:46:06.193187Z",
"structure_string": "Mn10 Si10 O30\n1.0\n6.189765 0.000000 0.000000\n0.920926 9.047188 0.000000\n0.732169 3.932878 10.890425\nMn Si O\n10 10 30\ndirect\n0.079992 0.117083 0.702267 Mn\n0.825766 0.778760 0.897627 Mn\n0.174234 0.221240 0.102373 Mn\n0.203904 0.126789 0.397579 Mn\n0.254559 0.443959 0.443264 Mn\n0.796096 0.873211 0.602421 Mn\n0.745441 0.556041 0.556736 Mn\n0.000000 0.000000 0.000000 Mn\n0.920008 0.882917 0.297733 Mn\n0.500000 0.000000 0.000000 Mn\n0.782976 0.396996 0.940887 Si\n0.480917 0.650425 0.178794 Si\n0.609889 0.224774 0.580691 Si\n0.390111 0.775226 0.419309 Si\n0.836188 0.467609 0.345852 Si\n0.217024 0.603004 0.059113 Si\n0.646277 0.170620 0.180150 Si\n0.163812 0.532391 0.654148 Si\n0.353723 0.829380 0.819850 Si\n0.519083 0.349575 0.821206 Si\n0.828005 0.003098 0.871310 O\n0.695505 0.025864 0.118184 O\n0.588625 0.785266 0.064638 O\n0.082972 0.380420 0.627245 O\n0.050999 0.346977 0.361866 O\n0.320413 0.489537 0.769682 O\n0.137931 0.430063 0.099038 O\n0.161619 0.875221 0.721952 O\n0.304495 0.974136 0.881816 O\n0.979618 0.249821 0.964001 O\n0.379058 0.181002 0.545771 O\n0.647173 0.346387 0.074432 O\n0.020382 0.750179 0.035999 O\n0.594424 0.297465 0.696177 O\n0.679587 0.510463 0.230318 O\n0.352827 0.653613 0.925568 O\n0.822246 0.103520 0.588418 O\n0.620942 0.818998 0.454229 O\n0.838381 0.124779 0.278048 O\n0.411375 0.214734 0.935362 O\n0.917028 0.619580 0.372755 O\n0.171995 0.996902 0.128690 O\n0.177754 0.896480 0.411582 O\n0.862069 0.569937 0.900962 O\n0.405576 0.702535 0.303823 O\n0.344437 0.605377 0.534963 O\n0.949001 0.653023 0.638134 O\n0.655563 0.394623 0.465037 O\n0.606964 0.834882 0.765263 O\n0.393036 0.165118 0.234737 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.567466242541827,
"density_atomic": 0.08198556612323978,
"volume": 609.8634474858729,
"volume_molar": 7.3453670502775905,
"formula_full": "Mn10 Si10 O30",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -419.42994606,
"energy_per_atom": -8.3885989212,
"energy_above_hull": null,
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"energy_uncorrected": -382.13994606,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.527000Z",
"spacegroup": 2
},
{
"id": "mp-643570",
"created_at": "2022-09-04T14:46:06.195524Z",
"structure_string": "Ni2 H4 S2 O10\n1.0\n3.826322 3.427740 0.000000\n-3.826322 3.427740 0.000000\n0.000000 3.334020 6.706199\nNi H S O\n2 4 2 10\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.629371 0.544477 0.797144 H\n0.455523 0.370629 0.702856 H\n0.370629 0.455523 0.202856 H\n0.544477 0.629371 0.297144 H\n0.092711 0.907289 0.750000 S\n0.907289 0.092711 0.250000 S\n0.222869 0.816574 0.902803 O\n0.183426 0.777131 0.597197 O\n0.777131 0.183426 0.097197 O\n0.816574 0.222869 0.402803 O\n0.178033 0.219607 0.656084 O\n0.780393 0.821967 0.843916 O\n0.821967 0.780393 0.343916 O\n0.219607 0.178033 0.156084 O\n0.618141 0.381859 0.750000 O\n0.381859 0.618141 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 3.261781193471732,
"density_atomic": 0.10232380598196739,
"volume": 175.9121430957343,
"volume_molar": 5.885376039532079,
"formula_full": "Ni2 H4 S2 O10",
"formula_reduced": "NiH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -111.68287497999998,
"energy_per_atom": -6.204604165555555,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:22.624000Z",
"spacegroup": 15
},
{
"id": "mp-752617",
"created_at": "2022-09-04T14:46:06.203723Z",
"structure_string": "Li1 Fe1 Si2 O6\n1.0\n2.686027 -4.662813 0.000000\n2.686027 4.662813 0.000000\n0.000000 0.000000 5.640242\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.663399 Si\n0.000000 0.500000 0.336601 Si\n0.155048 0.367193 0.170968 O\n0.632807 0.844952 0.829032 O\n0.240967 0.759033 0.500000 O\n0.759033 0.240967 0.500000 O\n0.367193 0.155048 0.829032 O\n0.844952 0.632807 0.170968 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.526430234343206,
"density_atomic": 0.07078054358196888,
"volume": 141.28176323510843,
"volume_molar": 8.50818665022816,
"formula_full": "Li1 Fe1 Si2 O6",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -78.38282975,
"energy_per_atom": -7.838282975,
"energy_above_hull": null,
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"energy_uncorrected": -72.00482975,
"band_gap": 2.6735,
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"updated_at": "2021-11-28T01:37:17.082000Z",
"spacegroup": 21
},
{
"id": "mp-1234457",
"created_at": "2022-09-04T14:46:06.210263Z",
"structure_string": "Mg1 Co5 P8 O28\n1.0\n7.900944 -0.004421 0.212892\n-0.538703 7.480483 -0.167154\n0.283223 -2.882672 9.812107\nMg Co P O\n1 5 8 28\ndirect\n0.588538 0.853404 0.587802 Mg\n0.235574 0.884147 0.592121 Co\n0.246634 0.844036 0.056594 Co\n0.505151 0.508774 0.994707 Co\n0.767893 0.173591 0.940354 Co\n0.737959 0.110849 0.383727 Co\n0.153666 0.235475 0.022737 P\n0.136955 0.188524 0.301775 P\n0.337711 0.583094 0.739345 P\n0.442616 0.740144 0.308834 P\n0.559925 0.253004 0.683501 P\n0.652424 0.406378 0.246890 P\n0.861669 0.818013 0.709995 P\n0.855279 0.776143 0.984437 P\n0.025923 0.743084 0.038925 O\n0.962390 0.094611 0.333588 O\n0.163010 0.498561 0.729827 O\n0.103893 0.284342 0.182124 O\n0.291249 0.378237 0.001430 O\n0.205514 0.331130 0.424909 O\n0.386458 0.730393 0.663172 O\n0.282014 0.780892 0.396323 O\n0.394770 0.669862 0.895139 O\n0.432120 0.081947 0.649527 O\n0.214915 0.035808 0.967141 O\n0.418963 0.728661 0.156989 O\n0.255272 0.029388 0.230158 O\n0.480821 0.432374 0.668717 O\n0.489676 0.533783 0.304417 O\n0.727642 0.970338 0.774389 O\n0.613811 0.308595 0.836145 O\n0.806682 0.980780 0.033705 O\n0.594770 0.872244 0.381318 O\n0.616969 0.325672 0.087944 O\n0.713472 0.207245 0.584400 O\n0.606962 0.243495 0.309756 O\n0.778669 0.691609 0.582921 O\n0.719645 0.643990 0.021281 O\n0.874953 0.707056 0.820238 O\n0.817438 0.511453 0.279995 O\n0.030190 0.917894 0.693680 O\n0.990171 0.265983 0.955270 O\n",
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"density": 2.925523001065363,
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"volume": 575.9730837837942,
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"formula_full": "Mg1 Co5 P8 O28",
"formula_reduced": "MgCo5(P2O7)4",
"formula_anonymous": "AB5C8D28",
"energy": -311.66914401,
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"updated_at": "2021-11-28T01:37:18.034000Z",
"spacegroup": 1
},
{
"id": "mp-1518034",
"created_at": "2022-09-04T14:46:06.210816Z",
"structure_string": "Ba1 Mn1 Sn1 W1 O6\n1.0\n0.000000 -4.132026 -4.132026\n4.132026 0.000000 -4.132026\n4.132026 -4.132026 -0.000000\nBa Mn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.736490 0.263510 0.263510 O\n0.263510 0.736490 0.736490 O\n0.736490 0.263510 0.736490 O\n0.263510 0.736490 0.263510 O\n0.736490 0.736490 0.263510 O\n0.263510 0.263510 0.736490 O\n",
"nsites": 10,
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"elements": [
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"Sn",
"W",
"O"
],
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"density": 6.953106233116352,
"density_atomic": 0.07087300834114736,
"volume": 141.09743940690342,
"volume_molar": 8.497086409839433,
"formula_full": "Ba1 Mn1 Sn1 W1 O6",
"formula_reduced": "BaMnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.35874998,
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"updated_at": "2021-11-28T01:37:24.474000Z",
"spacegroup": 216
},
{
"id": "mp-756380",
"created_at": "2022-09-04T14:46:06.223011Z",
"structure_string": "Li4 Ti3 Mn3 W2 O16\n1.0\n6.150696 0.046955 -0.083196\n-3.034336 5.223477 -0.012796\n-0.132154 -0.099839 9.867682\nLi Ti Mn W O\n4 3 3 2 16\ndirect\n0.312830 0.657896 0.905222 Li\n0.003343 0.001160 0.984455 Li\n0.021066 0.009713 0.492603 Li\n0.651328 0.328174 0.408995 Li\n0.191867 0.852479 0.214665 Ti\n0.169145 0.341149 0.217253 Ti\n0.344862 0.189796 0.722925 Ti\n0.664519 0.825300 0.208334 Mn\n0.845702 0.659974 0.705114 Mn\n0.831942 0.170063 0.708328 Mn\n0.340965 0.671232 0.488678 W\n0.681315 0.340133 0.984692 W\n0.181448 0.835150 0.589143 O\n0.046756 0.521032 0.340349 O\n0.301080 0.651053 0.109876 O\n0.020404 0.006683 0.304045 O\n0.023828 0.010227 0.799004 O\n0.187654 0.347234 0.596249 O\n0.459076 0.962718 0.341312 O\n0.454003 0.494540 0.340468 O\n0.332269 0.163125 0.107235 O\n0.664254 0.829736 0.569054 O\n0.497810 0.467725 0.853818 O\n0.496444 0.040530 0.860493 O\n0.623148 0.308162 0.608061 O\n0.846274 0.658142 0.093262 O\n0.953962 0.474910 0.857490 O\n0.852711 0.182261 0.096716 O\n",
"nsites": 28,
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],
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"density": 5.006737149425153,
"density_atomic": 0.08795500686805184,
"volume": 318.3445831799545,
"volume_molar": 6.846842464618622,
"formula_full": "Li4 Ti3 Mn3 W2 O16",
"formula_reduced": "Li4Ti3Mn3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -236.38079834,
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"updated_at": "2021-11-28T01:37:26.204000Z",
"spacegroup": 1
},
{
"id": "mp-21154",
"created_at": "2022-09-04T14:46:06.233157Z",
"structure_string": "Tb4 Mn4 Ge4\n1.0\n4.125198 0.000000 0.000000\n0.000000 7.107287 0.000000\n0.000000 0.000000 7.961904\nTb Mn Ge\n4 4 4\ndirect\n0.250000 0.523112 0.181403 Tb\n0.750000 0.476888 0.818597 Tb\n0.250000 0.023112 0.318597 Tb\n0.750000 0.976888 0.681403 Tb\n0.750000 0.367194 0.444930 Mn\n0.250000 0.132806 0.944930 Mn\n0.750000 0.867194 0.055070 Mn\n0.250000 0.632806 0.555070 Mn\n0.250000 0.276573 0.618118 Ge\n0.750000 0.223427 0.118118 Ge\n0.250000 0.776573 0.881882 Ge\n0.750000 0.723427 0.381882 Ge\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ge-Mn-Tb",
"density": 8.152170852595773,
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"volume": 233.4347936093833,
"volume_molar": 11.714809878310454,
"formula_full": "Tb4 Mn4 Ge4",
"formula_reduced": "TbMnGe",
"formula_anonymous": "ABC",
"energy": -79.51113825,
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"updated_at": "2021-11-28T01:37:21.373000Z",
"spacegroup": 62
},
{
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{
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}