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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11533",
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"results": [
{
"id": "mp-1227662",
"created_at": "2022-09-04T14:46:24.880453Z",
"structure_string": "Ca4 Zn2 Fe2 Si8 O24\n1.0\n-4.801426 4.545926 -3.997641\n-4.793797 -4.536250 -3.995646\n-4.823249 -4.538449 6.662251\nCa Zn Fe Si O\n4 2 2 8 24\ndirect\n0.701870 0.422911 0.874615 Ca\n0.703036 0.921445 0.375816 Ca\n0.297395 0.077398 0.624624 Ca\n0.298060 0.577133 0.125068 Ca\n0.095839 0.029333 0.875001 Zn\n0.095670 0.529497 0.374926 Zn\n0.904669 0.970284 0.125086 Fe\n0.905116 0.470185 0.625032 Fe\n0.620699 0.725065 0.079944 Si\n0.620347 0.225716 0.579770 Si\n0.195527 0.708909 0.670333 Si\n0.195277 0.209188 0.170294 Si\n0.378112 0.773942 0.420238 Si\n0.378932 0.273250 0.920611 Si\n0.805593 0.791884 0.829229 Si\n0.805085 0.292095 0.329613 Si\n0.791202 0.763727 0.207338 O\n0.791317 0.263936 0.707410 O\n0.028960 0.666711 0.542412 O\n0.028891 0.166737 0.042408 O\n0.204883 0.734863 0.294376 O\n0.207935 0.232318 0.794684 O\n0.971721 0.838122 0.954520 O\n0.970117 0.339487 0.455156 O\n0.390553 0.833204 0.050262 O\n0.390209 0.333670 0.550230 O\n0.117065 0.909607 0.700192 O\n0.117013 0.409856 0.200294 O\n0.606864 0.665072 0.448103 O\n0.608651 0.165143 0.949677 O\n0.885643 0.590747 0.800220 O\n0.885830 0.090522 0.302045 O\n0.633746 0.770368 0.900010 O\n0.632455 0.271609 0.399633 O\n0.329618 0.016620 0.350364 O\n0.330054 0.516092 0.850285 O\n0.369454 0.728823 0.601745 O\n0.369105 0.229392 0.101602 O\n0.668837 0.482335 0.148395 O\n0.668648 0.982806 0.648437 O\n",
"nsites": 40,
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"elements": [
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"O"
],
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"density": 3.6084917630472466,
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"volume": 465.46261057312984,
"volume_molar": 7.00770339847113,
"formula_full": "Ca4 Zn2 Fe2 Si8 O24",
"formula_reduced": "Ca2ZnFe(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -310.48154027,
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"energy_uncorrected": -289.48154027,
"band_gap": 3.2058,
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"updated_at": "2021-11-28T01:37:33.358000Z",
"spacegroup": 5
},
{
"id": "mp-1299455",
"created_at": "2022-09-04T14:46:24.884871Z",
"structure_string": "Li6 Fe6 O16\n1.0\n1.567877 -2.590361 -4.996185\n1.489348 -8.785069 5.041908\n-3.537751 -4.076752 -2.411054\nLi Fe O\n6 6 16\ndirect\n0.499593 0.499790 0.000704 Li\n0.999685 0.999843 0.001137 Li\n0.569809 0.187597 0.844428 Li\n0.085070 0.688773 0.846314 Li\n0.429300 0.812059 0.157770 Li\n0.914070 0.310860 0.155195 Li\n0.499798 0.999777 0.501366 Fe\n0.499706 0.499876 0.500592 Fe\n0.999816 0.999734 0.501035 Fe\n0.244876 0.249524 0.495552 Fe\n0.753974 0.750029 0.506433 Fe\n0.999540 0.499793 0.500688 Fe\n0.112119 0.384339 0.731039 O\n0.658450 0.882521 0.735647 O\n0.886991 0.615329 0.270454 O\n0.340833 0.117050 0.266563 O\n0.878972 0.618420 0.711105 O\n0.372848 0.122053 0.702005 O\n0.427214 0.625013 0.706732 O\n0.914616 0.121614 0.708023 O\n0.643514 0.395947 0.712753 O\n0.140101 0.896236 0.714664 O\n0.120159 0.381172 0.290434 O\n0.626394 0.877671 0.300176 O\n0.571906 0.374633 0.294738 O\n0.084714 0.877996 0.294142 O\n0.355593 0.603753 0.288581 O\n0.859269 0.103364 0.287702 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-O",
"density": 3.648628694641214,
"density_atomic": 0.09723808016728382,
"volume": 287.9530318968671,
"volume_molar": 6.193191751256084,
"formula_full": "Li6 Fe6 O16",
"formula_reduced": "Li3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -186.37101313,
"energy_per_atom": -6.656107611785714,
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"band_gap": 0.1694,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:38.799000Z",
"spacegroup": 15
},
{
"id": "mp-758444",
"created_at": "2022-09-04T14:46:24.886516Z",
"structure_string": "Li7 V4 O11 F1\n1.0\n5.034630 0.000000 0.000000\n2.492351 4.487352 0.000000\n1.895250 0.011525 9.660371\nLi V O F\n7 4 11 1\ndirect\n0.690347 0.149676 0.496316 Li\n0.516837 0.486058 0.992673 Li\n0.832188 0.851055 0.999283 Li\n0.085472 0.828856 0.250256 Li\n0.009487 0.491641 0.499534 Li\n0.150019 0.164883 0.004133 Li\n0.310934 0.853459 0.503491 Li\n0.226158 0.494529 0.754132 V\n0.421015 0.156252 0.250414 V\n0.579391 0.862494 0.756851 V\n0.743991 0.509717 0.250899 V\n0.757760 0.183277 0.134650 O\n0.502715 0.167957 0.870338 O\n0.414114 0.474385 0.362627 O\n0.327883 0.182909 0.636603 O\n0.947203 0.793831 0.633545 O\n0.872677 0.543495 0.871550 O\n0.108545 0.476676 0.139623 O\n0.058089 0.183071 0.367088 O\n0.689448 0.833616 0.363815 O\n0.474196 0.832265 0.138295 O\n0.265919 0.780114 0.854274 O\n0.599211 0.532586 0.619610 F\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4036115679138907,
"density_atomic": 0.10538440141485406,
"volume": 218.24861830792847,
"volume_molar": 5.714451739677644,
"formula_full": "Li7 V4 O11 F1",
"formula_reduced": "Li7V4O11F",
"formula_anonymous": "AB4C7D11",
"energy": -163.82250347,
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"energy_uncorrected": -149.00350347,
"band_gap": 1.3348999999999998,
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"updated_at": "2021-11-28T01:37:35.575000Z",
"spacegroup": 1
},
{
"id": "mp-1517981",
"created_at": "2022-09-04T14:46:24.887174Z",
"structure_string": "Sr8 Tb4 Sn4 O24\n1.0\n8.475692 0.000000 0.000000\n-0.000000 8.475692 0.000000\n-0.000000 -0.000000 8.475692\nSr Tb Sn O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Sn\n0.750000 0.250000 0.250000 Sn\n0.250000 0.750000 0.250000 Sn\n0.250000 0.250000 0.750000 Sn\n0.215809 0.290417 0.510047 O\n0.215809 0.709583 0.489953 O\n0.784191 0.290417 0.489953 O\n0.784191 0.709583 0.510047 O\n0.290417 0.510047 0.215809 O\n0.709583 0.489953 0.215809 O\n0.290417 0.489953 0.784191 O\n0.709583 0.510047 0.784191 O\n0.510047 0.215809 0.290417 O\n0.489953 0.215809 0.709583 O\n0.489953 0.784191 0.290417 O\n0.510047 0.784191 0.709583 O\n0.284191 0.209583 0.989953 O\n0.284191 0.790417 0.010047 O\n0.715809 0.209583 0.010047 O\n0.715809 0.790417 0.989953 O\n0.209583 0.989953 0.284191 O\n0.790417 0.010047 0.284191 O\n0.209583 0.010047 0.715809 O\n0.790417 0.989953 0.715809 O\n0.989953 0.284191 0.209583 O\n0.010047 0.284191 0.790417 O\n0.010047 0.715809 0.209583 O\n0.989953 0.715809 0.790417 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Tb",
"Sn",
"O"
],
"chemical_system": "O-Sn-Sr-Tb",
"density": 5.987623278270917,
"density_atomic": 0.06569532903098237,
"volume": 608.8712940479486,
"volume_molar": 9.166771593700242,
"formula_full": "Sr8 Tb4 Sn4 O24",
"formula_reduced": "Sr2TbSnO6",
"formula_anonymous": "ABC2D6",
"energy": -282.62405416,
"energy_per_atom": -7.065601354,
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"updated_at": "2021-11-28T01:37:37.767000Z",
"spacegroup": 201
},
{
"id": "mp-1194201",
"created_at": "2022-09-04T14:46:24.889407Z",
"structure_string": "Nb12 Fe12 N4\n1.0\n0.000000 5.648376 5.648376\n5.648376 0.000000 5.648376\n5.648376 5.648376 0.000000\nNb Fe N\n12 12 4\ndirect\n0.801024 0.801024 0.198976 Nb\n0.198976 0.198976 0.801024 Nb\n0.801024 0.198976 0.801024 Nb\n0.198976 0.801024 0.198976 Nb\n0.198976 0.801024 0.801024 Nb\n0.801024 0.198976 0.198976 Nb\n0.448976 0.448976 0.051024 Nb\n0.051024 0.051024 0.448976 Nb\n0.448976 0.051024 0.448976 Nb\n0.051024 0.448976 0.051024 Nb\n0.051024 0.448976 0.448976 Nb\n0.448976 0.051024 0.051024 Nb\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.725865 0.424712 0.424712 Fe\n0.424712 0.725865 0.424712 Fe\n0.424712 0.424712 0.725865 Fe\n0.424712 0.424712 0.424712 Fe\n0.524135 0.825288 0.825288 Fe\n0.825288 0.524135 0.825288 Fe\n0.825288 0.825288 0.524135 Fe\n0.825288 0.825288 0.825288 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-N-Nb",
"density": 8.482274479324676,
"density_atomic": 0.07768858986128627,
"volume": 360.41328655848014,
"volume_molar": 7.751641226533512,
"formula_full": "Nb12 Fe12 N4",
"formula_reduced": "Nb3Fe3N",
"formula_anonymous": "AB3C3",
"energy": -269.75066679,
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"updated_at": "2021-11-28T01:37:40.742000Z",
"spacegroup": 227
},
{
"id": "mp-1516433",
"created_at": "2022-09-04T14:46:24.891170Z",
"structure_string": "Ba2 La1 Nb1 O6\n1.0\n0.000000 -4.391513 -4.391513\n4.391513 0.000000 -4.391513\n4.391513 -4.391513 0.000000\nBa La Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 Nb\n0.730587 0.269413 0.269413 O\n0.269413 0.730587 0.730587 O\n0.730587 0.269413 0.730587 O\n0.269413 0.730587 0.269413 O\n0.730587 0.730587 0.269413 O\n0.269413 0.269413 0.730587 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.906176524603166,
"density_atomic": 0.059037435784332286,
"volume": 169.38405042743847,
"volume_molar": 10.200545941729725,
"formula_full": "Ba2 La1 Nb1 O6",
"formula_reduced": "Ba2LaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.20792245,
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"updated_at": "2021-11-28T01:37:30.023000Z",
"spacegroup": 225
},
{
"id": "mp-1224428",
"created_at": "2022-09-04T14:46:24.939200Z",
"structure_string": "Hf3 Si1 Mo8\n1.0\n2.671941 -4.627937 0.000000\n2.671941 4.627937 0.000000\n0.000000 0.000000 8.555580\nHf Si Mo\n3 1 8\ndirect\n0.000000 0.000000 0.442293 Hf\n0.000000 0.000000 0.061777 Hf\n0.666667 0.333333 0.937689 Hf\n0.666667 0.333333 0.564641 Si\n0.333333 0.666667 0.498572 Mo\n0.333333 0.666667 0.997765 Mo\n0.162425 0.837575 0.745833 Mo\n0.675150 0.837575 0.745833 Mo\n0.162425 0.324850 0.745833 Mo\n0.504061 0.495939 0.253281 Mo\n0.991879 0.495939 0.253281 Mo\n0.504061 0.008121 0.253281 Mo\n",
"nsites": 12,
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"elements": [
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"Si",
"Mo"
],
"chemical_system": "Hf-Mo-Si",
"density": 10.446192692370314,
"density_atomic": 0.0567136359924983,
"volume": 211.58932574147212,
"volume_molar": 10.618505857738638,
"formula_full": "Hf3 Si1 Mo8",
"formula_reduced": "Hf3SiMo8",
"formula_anonymous": "AB3C8",
"energy": -121.993806,
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"updated_at": "2021-11-28T01:37:38.488000Z",
"spacegroup": 156
},
{
"id": "mp-1204887",
"created_at": "2022-09-04T14:46:24.895552Z",
"structure_string": "K16 Hf8 O16 F40\n1.0\n8.646737 0.000000 0.000000\n0.000000 11.681714 0.000000\n0.000000 0.000000 13.876069\nK Hf O F\n16 8 16 40\ndirect\n0.597019 0.585491 0.597629 K\n0.402981 0.914509 0.097629 K\n0.902981 0.085491 0.402371 K\n0.097019 0.414509 0.902371 K\n0.402981 0.414509 0.402371 K\n0.597019 0.085491 0.902371 K\n0.097019 0.914509 0.597629 K\n0.902981 0.585491 0.097629 K\n0.833936 0.734048 0.820708 K\n0.166064 0.765952 0.320708 K\n0.666064 0.234048 0.179292 K\n0.333936 0.265952 0.679292 K\n0.166064 0.265952 0.179292 K\n0.833936 0.234048 0.679292 K\n0.333936 0.765952 0.820708 K\n0.666064 0.734048 0.320708 K\n0.595536 0.956724 0.637134 Hf\n0.404464 0.543276 0.137134 Hf\n0.904464 0.456724 0.362866 Hf\n0.095536 0.043276 0.862866 Hf\n0.404464 0.043276 0.362866 Hf\n0.595536 0.456724 0.862866 Hf\n0.095536 0.543276 0.637134 Hf\n0.904464 0.956724 0.137134 Hf\n0.526477 0.946625 0.481494 O\n0.473523 0.553375 0.981494 O\n0.973523 0.446625 0.518506 O\n0.026477 0.053375 0.018506 O\n0.473523 0.053375 0.518506 O\n0.526477 0.446625 0.018506 O\n0.026477 0.553375 0.481494 O\n0.973523 0.946625 0.981494 O\n0.887006 0.790323 0.464137 O\n0.112994 0.709677 0.964137 O\n0.612994 0.290323 0.535863 O\n0.387006 0.209677 0.035863 O\n0.112994 0.209677 0.535863 O\n0.887006 0.290323 0.035863 O\n0.387006 0.709677 0.464137 O\n0.612994 0.790323 0.964137 O\n0.682085 0.801551 0.608158 F\n0.317915 0.698449 0.108158 F\n0.817915 0.301551 0.391842 F\n0.182085 0.198449 0.891842 F\n0.317915 0.198449 0.391842 F\n0.682085 0.301551 0.891842 F\n0.182085 0.698449 0.608158 F\n0.817915 0.801551 0.108158 F\n0.060638 0.390063 0.705790 F\n0.939362 0.109937 0.205790 F\n0.439362 0.890063 0.294210 F\n0.560638 0.609937 0.794210 F\n0.939362 0.609937 0.294210 F\n0.060638 0.890063 0.794210 F\n0.560638 0.109937 0.705790 F\n0.439362 0.390063 0.205790 F\n0.651552 0.409873 0.727633 F\n0.348448 0.090127 0.227633 F\n0.848448 0.909873 0.272367 F\n0.151552 0.590127 0.772367 F\n0.348448 0.590127 0.272367 F\n0.651552 0.909873 0.772367 F\n0.151552 0.090127 0.727633 F\n0.848448 0.409873 0.227633 F\n0.299109 0.476251 0.591534 F\n0.700891 0.023749 0.091534 F\n0.200891 0.976251 0.408466 F\n0.799109 0.523749 0.908466 F\n0.700891 0.523749 0.408466 F\n0.299109 0.976251 0.908466 F\n0.799109 0.023749 0.591534 F\n0.200891 0.476251 0.091534 F\n0.884077 0.599876 0.664584 F\n0.115923 0.900124 0.164584 F\n0.615923 0.099876 0.335416 F\n0.384077 0.400124 0.835416 F\n0.115923 0.400124 0.335416 F\n0.884077 0.099876 0.835416 F\n0.384077 0.900124 0.664584 F\n0.615923 0.599876 0.164584 F\n",
"nsites": 80,
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"elements": [
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"Hf",
"O",
"F"
],
"chemical_system": "F-Hf-K-O",
"density": 3.6364703532307203,
"density_atomic": 0.05707747037237725,
"volume": 1401.6038110672148,
"volume_molar": 10.550819299999016,
"formula_full": "K16 Hf8 O16 F40",
"formula_reduced": "K2HfO2F5",
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