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{
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"results": [
{
"id": "mp-12764",
"created_at": "2022-09-04T14:47:18.642530Z",
"structure_string": "Sm1 C2\n1.0\n-1.889311 1.889311 3.188565\n1.889311 -1.889311 3.188565\n1.889311 1.889311 -3.188565\nSm C\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.601888 0.601888 0.000000 C\n0.398112 0.398112 0.000000 C\n",
"nsites": 3,
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"elements": [
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"C"
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"chemical_system": "C-Sm",
"density": 6.360438902814761,
"density_atomic": 0.06589600447301255,
"volume": 45.52628075088586,
"volume_molar": 9.138855698703772,
"formula_full": "Sm1 C2",
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"formula_anonymous": "AB2",
"energy": -23.62217379,
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},
{
"id": "mp-764435",
"created_at": "2022-09-04T14:47:18.643812Z",
"structure_string": "Mn10 O15 F5\n1.0\n3.167487 -3.308619 0.000000\n3.167487 3.308619 0.000000\n0.000000 0.000000 15.076992\nMn O F\n10 15 5\ndirect\n0.000061 0.999939 0.400125 Mn\n0.000061 0.999939 0.599875 Mn\n0.999278 0.000722 0.799933 Mn\n0.999278 0.000722 0.200067 Mn\n0.986490 0.013510 0.000000 Mn\n0.475506 0.524494 0.300262 Mn\n0.475506 0.524494 0.699738 Mn\n0.524139 0.475861 0.500000 Mn\n0.518609 0.481391 0.899475 Mn\n0.518609 0.481391 0.100525 Mn\n0.808821 0.191179 0.899170 O\n0.812715 0.187285 0.500000 O\n0.808821 0.191179 0.100830 O\n0.303589 0.313349 0.800307 O\n0.308295 0.308112 0.599919 O\n0.308295 0.308112 0.400081 O\n0.303589 0.313349 0.199693 O\n0.315332 0.294093 0.000000 O\n0.686651 0.696411 0.800307 O\n0.691888 0.691705 0.599919 O\n0.691888 0.691705 0.400081 O\n0.686651 0.696411 0.199693 O\n0.705907 0.684668 0.000000 O\n0.186785 0.813215 0.700026 O\n0.186785 0.813215 0.299974 O\n0.779237 0.220763 0.700457 F\n0.779237 0.220763 0.299543 F\n0.220446 0.779554 0.500000 F\n0.208768 0.791232 0.905482 F\n0.208768 0.791232 0.094518 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.647009817632609,
"density_atomic": 0.09493250791261147,
"volume": 316.01398361471706,
"volume_molar": 6.343602304853865,
"formula_full": "Mn10 O15 F5",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -236.52382499,
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"updated_at": "2021-11-28T01:38:00.400000Z",
"spacegroup": 38
},
{
"id": "mp-1218876",
"created_at": "2022-09-04T14:47:18.644764Z",
"structure_string": "Sr4 Ce4 Y2 Co2 Cu4 O22\n1.0\n-2.727784 2.747939 16.979672\n2.727784 -2.747939 16.979672\n2.727784 2.747939 -16.979672\nSr Ce Y Co Cu O\n4 4 2 2 4 22\ndirect\n0.195037 0.184585 0.012951 Sr\n0.804963 0.817914 0.989548 Sr\n0.671634 0.684585 0.989548 Sr\n0.328366 0.317914 0.012951 Sr\n0.076470 0.075998 0.001141 Ce\n0.923530 0.924671 0.999528 Ce\n0.574857 0.575998 0.999528 Ce\n0.425143 0.424671 0.001141 Ce\n0.500000 0.000010 0.500010 Y\n0.000000 0.500010 0.500010 Y\n0.185635 0.714425 0.400060 Co\n0.814365 0.214425 0.528790 Co\n0.129673 0.631305 0.500602 Cu\n0.870327 0.370928 0.501632 Cu\n0.630704 0.131305 0.501632 Cu\n0.369296 0.870928 0.500602 Cu\n0.665587 0.218867 0.485848 O\n0.334413 0.820261 0.553280 O\n0.233019 0.718867 0.553280 O\n0.766981 0.320261 0.485848 O\n0.375097 0.873148 0.001236 O\n0.624903 0.626139 0.498051 O\n0.371913 0.373148 0.498051 O\n0.628087 0.126139 0.001236 O\n0.290772 0.790794 0.999926 O\n0.709228 0.709154 0.500022 O\n0.290868 0.290794 0.500022 O\n0.709132 0.209154 0.999926 O\n0.875280 0.375609 0.001562 O\n0.124720 0.126283 0.500330 O\n0.874047 0.875609 0.500330 O\n0.125953 0.626283 0.001562 O\n0.791144 0.291074 0.000014 O\n0.208856 0.208870 0.499930 O\n0.791060 0.791074 0.499930 O\n0.208940 0.708870 0.000014 O\n0.138402 0.359171 0.997574 O\n0.861598 0.859171 0.220769 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Y",
"Co",
"Cu",
"O"
],
"chemical_system": "Ce-Co-Cu-O-Sr-Y",
"density": 5.912769283973041,
"density_atomic": 0.07464096458521635,
"volume": 509.1038173363372,
"volume_molar": 8.068144340665134,
"formula_full": "Sr4 Ce4 Y2 Co2 Cu4 O22",
"formula_reduced": "Sr2Ce2YCoCu2O11",
"formula_anonymous": "ABC2D2E2F11",
"energy": -288.80475713,
"energy_per_atom": -7.600125187631579,
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"energy_uncorrected": -270.41475713,
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"updated_at": "2021-11-28T01:38:00.550000Z",
"spacegroup": 46
},
{
"id": "mp-1074639",
"created_at": "2022-09-04T14:47:18.713204Z",
"structure_string": "Mg16 Si12\n1.0\n7.155977 0.567958 3.148491\n-2.843047 11.991138 -3.875179\n0.129922 -0.841517 6.434298\nMg Si\n16 12\ndirect\n0.000489 0.078397 0.701442 Mg\n0.328121 0.091695 0.950148 Mg\n0.234927 0.654104 0.768504 Mg\n0.531179 0.750408 0.052162 Mg\n0.980541 0.198894 0.352347 Mg\n0.650344 0.109694 0.143687 Mg\n0.092987 0.624239 0.252804 Mg\n0.781113 0.578745 0.984701 Mg\n0.063099 0.392111 0.766557 Mg\n0.624075 0.332187 0.624525 Mg\n0.241218 0.852847 0.602273 Mg\n0.690959 0.565271 0.504706 Mg\n0.482310 0.338380 0.238768 Mg\n0.224629 0.314198 0.986392 Mg\n0.650145 0.980059 0.482854 Mg\n0.011485 0.841159 0.224356 Mg\n0.852349 0.339448 0.174983 Si\n0.395871 0.512431 0.862639 Si\n0.926721 0.972124 0.026555 Si\n0.422625 0.886356 0.911425 Si\n0.306921 0.196539 0.488553 Si\n0.706613 0.197949 0.794874 Si\n0.552845 0.717667 0.421093 Si\n0.912002 0.749067 0.781308 Si\n0.374912 0.527569 0.263056 Si\n0.011173 0.476158 0.494443 Si\n0.333196 0.990020 0.352107 Si\n0.760314 0.868157 0.709560 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2259819942367107,
"density_atomic": 0.05170710164790519,
"volume": 541.5116900317379,
"volume_molar": 11.646641501987908,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.64419855999999,
"energy_per_atom": -3.165864234285714,
"energy_above_hull": null,
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"energy_uncorrected": -89.49619856,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:03.752000Z",
"spacegroup": 1
},
{
"id": "mp-1222984",
"created_at": "2022-09-04T14:47:18.819588Z",
"structure_string": "La1 Al1 Cu1 Ni3\n1.0\n2.615498 -4.530176 0.000000\n2.615498 4.530176 0.000000\n0.000000 0.000000 3.846068\nLa Al Cu Ni\n1 1 1 3\ndirect\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Cu\n0.665051 0.832526 0.500000 Ni\n0.167474 0.832526 0.500000 Ni\n0.167474 0.334949 0.500000 Ni\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Al",
"Cu",
"Ni"
],
"chemical_system": "Al-Cu-La-Ni",
"density": 7.388183628050059,
"density_atomic": 0.06583166344370563,
"volume": 91.14155234936082,
"volume_molar": 9.14778762221266,
"formula_full": "La1 Al1 Cu1 Ni3",
"formula_reduced": "LaAlCuNi3",
"formula_anonymous": "ABCD3",
"energy": -32.46032833,
"energy_per_atom": -5.4100547216666675,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.229000Z",
"spacegroup": 187
},
{
"id": "mp-1234222",
"created_at": "2022-09-04T14:47:21.201971Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.157351 -0.035157 -0.332918\n-3.099105 5.216952 0.358914\n-0.934714 0.597560 16.036812\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.285228 0.698703 0.379423 Ba\n0.395144 0.614620 0.770725 Ba\n0.705499 0.313000 0.640983 Ba\n0.733317 0.274126 0.890535 Ba\n0.390435 0.571690 0.009987 Ba\n0.587366 0.386254 0.237635 Ba\n0.175203 0.737417 0.165426 Ca\n0.064860 0.940797 0.813431 Nb\n0.928199 0.083783 0.193487 Nb\n0.015537 0.969989 0.011925 Ir\n0.672327 0.326451 0.435136 Cl\n0.304312 0.700437 0.578558 Cl\n0.238685 0.198466 0.911938 O\n0.357504 0.142887 0.748729 O\n0.155081 0.373295 0.263781 O\n0.837111 0.640675 0.751929 O\n0.886099 0.133486 0.764345 O\n0.795889 0.774755 0.113651 O\n0.059375 0.858439 0.270553 O\n0.245744 0.149170 0.114077 O\n0.906261 0.332112 0.112597 O\n0.784890 0.780997 0.913060 O\n0.597685 0.925208 0.238762 O\n0.211582 0.739908 0.879149 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
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"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.889749670302952,
"density_atomic": 0.046959270653580916,
"volume": 511.0811915510417,
"volume_molar": 12.8241786471204,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.37852257,
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"updated_at": "2021-11-28T01:38:02.104000Z",
"spacegroup": 1
},
{
"id": "mp-1047495",
"created_at": "2022-09-04T14:47:21.204475Z",
"structure_string": "Ca6 Mn6 As8 O32\n1.0\n5.249236 0.000000 0.000000\n0.000000 9.281261 0.000000\n0.000000 8.017732 15.738056\nCa Mn As O\n6 6 8 32\ndirect\n0.539663 0.314508 0.230120 Ca\n0.039663 0.685492 0.269880 Ca\n0.460337 0.685492 0.769880 Ca\n0.960337 0.314508 0.730120 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.484095 0.192167 0.622412 Mn\n0.515905 0.807833 0.377588 Mn\n0.984095 0.807833 0.877588 Mn\n0.015905 0.192167 0.122412 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.006065 0.038326 0.342943 As\n0.492276 0.436730 0.400920 As\n0.992276 0.563270 0.099080 As\n0.007724 0.436730 0.900920 As\n0.993935 0.961674 0.657057 As\n0.507724 0.563270 0.599080 As\n0.493935 0.038326 0.842943 As\n0.506065 0.961674 0.157057 As\n0.441069 0.814696 0.259142 O\n0.946464 0.743689 0.010298 O\n0.384663 0.436498 0.310276 O\n0.415990 0.149495 0.147861 O\n0.615337 0.563502 0.689724 O\n0.058931 0.814696 0.759142 O\n0.884663 0.563502 0.189724 O\n0.698840 0.506154 0.893752 O\n0.661912 0.092347 0.907717 O\n0.558931 0.185304 0.740858 O\n0.084010 0.149495 0.647861 O\n0.301160 0.493846 0.106248 O\n0.306260 0.579321 0.415367 O\n0.338088 0.907653 0.092283 O\n0.665763 0.966509 0.640939 O\n0.165763 0.033491 0.859061 O\n0.806260 0.420679 0.084633 O\n0.115337 0.436498 0.810276 O\n0.161912 0.907653 0.592283 O\n0.198840 0.493846 0.606248 O\n0.834237 0.966509 0.140939 O\n0.334237 0.033491 0.359061 O\n0.053536 0.256311 0.989702 O\n0.446464 0.256311 0.489702 O\n0.693740 0.420679 0.584633 O\n0.941069 0.185304 0.240858 O\n0.584010 0.850505 0.852139 O\n0.838088 0.092347 0.407717 O\n0.553536 0.743689 0.510298 O\n0.801160 0.506154 0.393752 O\n0.193740 0.579321 0.915367 O\n0.915990 0.850505 0.352139 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-Ca-Mn-O",
"density": 3.6414877288784795,
"density_atomic": 0.06781865508177533,
"volume": 766.7506814651324,
"volume_molar": 8.879770253094135,
"formula_full": "Ca6 Mn6 As8 O32",
"formula_reduced": "Ca3Mn3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -383.55454958,
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"updated_at": "2021-11-28T01:38:04.090000Z",
"spacegroup": 14
},
{
"id": "mp-764847",
"created_at": "2022-09-04T14:47:21.208668Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.312372 0.000000 0.000000\n0.073826 9.036071 0.000000\n0.195618 0.096214 10.134027\nLi Fe B O\n3 8 8 24\ndirect\n0.350458 0.993423 0.093201 Li\n0.151607 0.486343 0.845178 Li\n0.656325 0.009328 0.353838 Li\n0.851131 0.832089 0.118786 Fe\n0.160126 0.828822 0.372738 Fe\n0.658774 0.669946 0.876352 Fe\n0.349490 0.668011 0.622118 Fe\n0.664745 0.338475 0.360476 Fe\n0.838357 0.171420 0.627448 Fe\n0.328372 0.344518 0.121454 Fe\n0.164163 0.151179 0.869983 Fe\n0.833799 0.835492 0.620401 B\n0.673036 0.670874 0.376367 B\n0.172776 0.822003 0.875417 B\n0.333742 0.672843 0.121020 B\n0.655702 0.338732 0.865293 B\n0.340819 0.329025 0.618519 B\n0.835777 0.163706 0.129821 B\n0.169509 0.165785 0.370955 B\n0.736289 0.972861 0.610659 O\n0.922870 0.808450 0.910342 O\n0.300591 0.947954 0.895335 O\n0.800504 0.800491 0.339780 O\n0.694789 0.716739 0.671433 O\n0.224602 0.803549 0.178053 O\n0.079033 0.804746 0.572846 O\n0.573013 0.691285 0.065766 O\n0.772551 0.535583 0.366040 O\n0.426750 0.692099 0.428270 O\n0.293775 0.692553 0.824555 O\n0.781332 0.472200 0.866449 O\n0.202647 0.548106 0.116022 O\n0.711438 0.294602 0.168284 O\n0.581914 0.307745 0.563544 O\n0.256155 0.469229 0.646386 O\n0.405372 0.328958 0.904440 O\n0.912627 0.177107 0.407809 O\n0.789345 0.214493 0.819737 O\n0.305833 0.289506 0.338233 O\n0.194586 0.207849 0.650597 O\n0.704397 0.033487 0.142827 O\n0.085174 0.165726 0.085741 O\n0.281109 0.027047 0.366079 O\n",
"nsites": 43,
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"elements": [
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"B",
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],
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"density": 3.202048975301866,
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"volume": 486.46339984076053,
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"formula_full": "Li3 Fe8 B8 O24",
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"energy": -342.28489882,
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"spacegroup": 1
},
{
"id": "mp-1024040",
"created_at": "2022-09-04T14:47:21.209317Z",
"structure_string": "Ba1 Mg3 O4\n1.0\n4.841308 0.000000 -0.000000\n0.000000 4.841308 -0.000000\n0.000000 0.000000 4.841308\nBa Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.013202973278076,
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"volume": 113.47185089838307,
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"formula_full": "Ba1 Mg3 O4",
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"formula_anonymous": "AB3C4",
"energy": -45.15831293,
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{
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{
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"formula_full": "Be6 Fe8 Si6 S2 O24",
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{
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"structure_string": "Li8 Cr4 O12\n1.0\n0.001788 1.532579 -2.487546\n9.331731 2.929458 0.060672\n2.381560 -5.334988 -4.946917\nLi Cr O\n8 4 12\ndirect\n0.333018 0.000133 0.333338 Li\n0.334856 0.499790 0.833425 Li\n0.324944 0.250087 0.083487 Li\n0.334680 0.749924 0.583272 Li\n0.992822 0.758068 0.255800 Li\n0.990717 0.257810 0.756367 Li\n0.666338 0.242208 0.410665 Li\n0.673988 0.742261 0.909983 Li\n0.006000 0.502830 0.514294 Cr\n0.686950 0.497200 0.152422 Cr\n0.000922 0.003066 0.013714 Cr\n0.664984 0.996894 0.652840 Cr\n0.487922 0.886222 0.107222 O\n0.493864 0.385987 0.607816 O\n0.146126 0.614039 0.058964 O\n0.176961 0.113720 0.559451 O\n0.176920 0.393064 0.287017 O\n0.148710 0.892304 0.786927 O\n0.521589 0.606983 0.379724 O\n0.517531 0.107631 0.879664 O\n0.827794 0.882915 0.473227 O\n0.813829 0.382483 0.973677 O\n0.838118 0.117070 0.193381 O\n0.840418 0.617310 0.693322 O\n",
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}