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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=154",
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"results": [
{
"id": "mp-756863",
"created_at": "2022-09-04T14:47:06.941450Z",
"structure_string": "Li10 Mn6 V4 O20\n1.0\n-1.165995 5.121146 -0.118844\n-1.564492 -2.649372 7.260542\n10.398879 0.181602 0.242955\nLi Mn V O\n10 6 4 20\ndirect\n0.499979 0.499997 0.249997 Li\n0.499917 0.499971 0.749991 Li\n0.900577 0.397428 0.100407 Li\n0.900616 0.397526 0.600446 Li\n0.099337 0.602573 0.399613 Li\n0.099284 0.602490 0.899565 Li\n0.291189 0.776836 0.190424 Li\n0.291110 0.776925 0.690455 Li\n0.708904 0.223103 0.309547 Li\n0.708789 0.223063 0.809530 Li\n0.499985 0.999990 0.499900 Mn\n0.891029 0.900328 0.847164 Mn\n0.108939 0.099200 0.152620 Mn\n0.500370 0.000300 0.000158 Mn\n0.891734 0.900601 0.347248 Mn\n0.108690 0.099377 0.652906 Mn\n0.704933 0.687354 0.551680 V\n0.294921 0.312765 0.448248 V\n0.704870 0.687403 0.051713 V\n0.294854 0.312530 0.948227 V\n0.070323 0.832360 0.025039 O\n0.070351 0.832422 0.525063 O\n0.929672 0.167566 0.474941 O\n0.929654 0.167500 0.974932 O\n0.684955 0.935813 0.160277 O\n0.684848 0.935834 0.660300 O\n0.315276 0.064280 0.339743 O\n0.315064 0.064232 0.839784 O\n0.327361 0.540786 0.068868 O\n0.327370 0.540783 0.568820 O\n0.672570 0.459284 0.431151 O\n0.672524 0.459230 0.931160 O\n0.493332 0.236995 0.105282 O\n0.493274 0.237026 0.605318 O\n0.506869 0.763206 0.394789 O\n0.506666 0.763059 0.894764 O\n0.883115 0.654313 0.210574 O\n0.883093 0.654301 0.710545 O\n0.116870 0.345612 0.289405 O\n0.116786 0.345639 0.789411 O\n",
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"elements": [
"Li",
"Mn",
"V",
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],
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"volume": 387.64822416645967,
"volume_molar": 5.836180428236135,
"formula_full": "Li10 Mn6 V4 O20",
"formula_reduced": "Li5Mn3V2O10",
"formula_anonymous": "A2B3C5D10",
"energy": -301.15137943,
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"updated_at": "2021-11-28T01:37:52.175000Z",
"spacegroup": 2
},
{
"id": "mp-1213131",
"created_at": "2022-09-04T14:47:06.972354Z",
"structure_string": "Er2 Ta10 Ag4 O30\n1.0\n12.593373 0.000000 0.000000\n0.000000 12.593373 0.000000\n0.000000 0.000000 3.916274\nEr Ta Ag O\n2 10 4 30\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.210765 0.078567 0.000000 Ta\n0.789235 0.921433 0.000000 Ta\n0.078567 0.789235 0.000000 Ta\n0.710765 0.421433 0.000000 Ta\n0.921433 0.210765 0.000000 Ta\n0.289235 0.578567 0.000000 Ta\n0.578567 0.710765 0.000000 Ta\n0.421433 0.289235 0.000000 Ta\n0.672068 0.172068 0.500000 Ag\n0.327932 0.827932 0.500000 Ag\n0.172068 0.327932 0.500000 Ag\n0.827932 0.672068 0.500000 Ag\n0.187966 0.079725 0.500000 O\n0.812034 0.920275 0.500000 O\n0.079725 0.812034 0.500000 O\n0.687966 0.420275 0.500000 O\n0.920275 0.187966 0.500000 O\n0.312034 0.579725 0.500000 O\n0.579725 0.687966 0.500000 O\n0.420275 0.312034 0.500000 O\n0.224589 0.724589 0.000000 O\n0.775411 0.275411 0.000000 O\n0.724589 0.775411 0.000000 O\n0.275411 0.224589 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.056594 0.129589 0.000000 O\n0.943406 0.870411 0.000000 O\n0.129589 0.943406 0.000000 O\n0.556594 0.370411 0.000000 O\n0.870411 0.056594 0.000000 O\n0.443406 0.629589 0.000000 O\n0.629589 0.556594 0.000000 O\n0.370411 0.443406 0.000000 O\n0.340901 0.999240 0.000000 O\n0.659099 0.000760 0.000000 O\n0.999240 0.659099 0.000000 O\n0.840901 0.500760 0.000000 O\n0.000760 0.340901 0.000000 O\n0.159099 0.499240 0.000000 O\n0.499240 0.840901 0.000000 O\n0.500760 0.159099 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Er",
"Ta",
"Ag",
"O"
],
"chemical_system": "Ag-Er-O-Ta",
"density": 8.168970037164392,
"density_atomic": 0.07406288558035884,
"volume": 621.0938129070008,
"volume_molar": 8.13111818802405,
"formula_full": "Er2 Ta10 Ag4 O30",
"formula_reduced": "ErTa5Ag2O15",
"formula_anonymous": "AB2C5D15",
"energy": -425.21057802,
"energy_per_atom": -9.243708217826088,
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"energy_uncorrected": -404.60057802,
"band_gap": 2.5085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.719000Z",
"spacegroup": 127
},
{
"id": "mp-1217525",
"created_at": "2022-09-04T14:47:10.445594Z",
"structure_string": "Tb1 Nd1 Fe17\n1.0\n-4.206703 2.428741 4.131076\n0.000000 -4.857483 4.131076\n4.206703 2.428741 4.131076\nTb Nd Fe\n1 1 17\ndirect\n0.343344 0.343344 0.343344 Tb\n0.655814 0.655814 0.655814 Nd\n0.339345 0.339345 0.847422 Fe\n0.339345 0.847422 0.339345 Fe\n0.847422 0.339345 0.339345 Fe\n0.659702 0.659702 0.152800 Fe\n0.659702 0.152800 0.659702 Fe\n0.152800 0.659702 0.659702 Fe\n0.709727 0.001249 0.289368 Fe\n0.001249 0.289368 0.709727 Fe\n0.289368 0.709727 0.001249 Fe\n0.001249 0.709727 0.289368 Fe\n0.709727 0.289368 0.001249 Fe\n0.289368 0.001249 0.709727 Fe\n0.000980 0.499232 0.000980 Fe\n0.499232 0.000980 0.000980 Fe\n0.000980 0.000980 0.499232 Fe\n0.910759 0.910759 0.910759 Fe\n0.089885 0.089885 0.089885 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Tb",
"Nd",
"Fe"
],
"chemical_system": "Fe-Nd-Tb",
"density": 8.212974958543272,
"density_atomic": 0.07502673557613936,
"volume": 253.24305867897232,
"volume_molar": 8.026659715040584,
"formula_full": "Tb1 Nd1 Fe17",
"formula_reduced": "TbNdFe17",
"formula_anonymous": "ABC17",
"energy": -152.7043522,
"energy_per_atom": -8.037071168421052,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.875000Z",
"spacegroup": 160
},
{
"id": "mp-29756",
"created_at": "2022-09-04T14:47:06.686279Z",
"structure_string": "Rb4 B12 O20\n1.0\n6.527625 0.000000 0.000000\n0.000000 8.537792 0.000000\n0.000000 0.000000 8.798480\nRb B O\n4 12 20\ndirect\n0.363200 0.656377 0.106581 Rb\n0.863200 0.843623 0.893419 Rb\n0.636800 0.156377 0.393419 Rb\n0.136800 0.343623 0.606581 Rb\n0.876582 0.789084 0.298951 B\n0.376582 0.710916 0.701049 B\n0.123418 0.289084 0.201049 B\n0.623418 0.210916 0.798951 B\n0.128433 0.000496 0.245895 B\n0.628433 0.499504 0.754105 B\n0.786612 0.616781 0.507532 B\n0.286612 0.883219 0.492468 B\n0.213388 0.116781 0.992468 B\n0.713388 0.383219 0.007532 B\n0.871567 0.500496 0.254105 B\n0.371567 0.999504 0.745895 B\n0.790372 0.490664 0.411634 O\n0.915040 0.938594 0.247944 O\n0.584960 0.061406 0.747944 O\n0.415040 0.561406 0.752056 O\n0.758696 0.602955 0.660841 O\n0.258696 0.897045 0.339159 O\n0.241304 0.102955 0.839159 O\n0.741304 0.397045 0.160841 O\n0.672287 0.232202 0.952037 O\n0.172287 0.267798 0.047963 O\n0.327713 0.732202 0.547963 O\n0.827713 0.767798 0.452037 O\n0.209628 0.990664 0.088366 O\n0.709628 0.509336 0.911634 O\n0.875612 0.665023 0.199584 O\n0.375612 0.834977 0.800416 O\n0.124388 0.165023 0.300416 O\n0.624388 0.334977 0.699584 O\n0.084960 0.438594 0.252056 O\n0.290372 0.009336 0.588366 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"B",
"O"
],
"chemical_system": "B-O-Rb",
"density": 2.6806593990912426,
"density_atomic": 0.07341656861708888,
"volume": 490.35252774835385,
"volume_molar": 8.202699844784425,
"formula_full": "Rb4 B12 O20",
"formula_reduced": "RbB3O5",
"formula_anonymous": "AB3C5",
"energy": -284.02784226,
"energy_per_atom": -7.889662285,
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"energy_uncorrected": -270.28784226,
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"updated_at": "2021-11-28T01:37:56.297000Z",
"spacegroup": 19
},
{
"id": "mp-2654",
"created_at": "2022-09-04T14:47:06.701113Z",
"structure_string": "Al12 S18\n1.0\n3.305073 -5.724555 0.000000\n3.305073 5.724555 0.000000\n0.000000 0.000000 17.281428\nAl S\n12 18\ndirect\n0.658099 0.009349 0.549478 Al\n0.699344 0.005785 0.183853 Al\n0.005785 0.306441 0.017186 Al\n0.990651 0.648750 0.882811 Al\n0.009349 0.351250 0.382811 Al\n0.994215 0.693559 0.517186 Al\n0.648750 0.658099 0.716145 Al\n0.693559 0.699344 0.350520 Al\n0.306441 0.300656 0.850520 Al\n0.300656 0.994215 0.683853 Al\n0.351250 0.341901 0.216145 Al\n0.341901 0.990651 0.049478 Al\n0.339628 0.342898 0.348290 S\n0.665547 0.959101 0.040876 S\n0.040899 0.706446 0.374209 S\n0.653577 0.698991 0.494855 S\n0.334453 0.040899 0.540876 S\n0.660372 0.657102 0.848290 S\n0.657102 0.996730 0.681624 S\n0.301009 0.954586 0.828188 S\n0.045414 0.346423 0.161521 S\n0.954586 0.653577 0.661521 S\n0.342898 0.003270 0.181624 S\n0.698991 0.045414 0.328188 S\n0.706446 0.665547 0.207543 S\n0.003270 0.660372 0.014957 S\n0.346423 0.301009 0.994855 S\n0.959101 0.293554 0.874209 S\n0.293554 0.334453 0.707543 S\n0.996730 0.339628 0.514957 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Al-S",
"density": 2.2877925200438542,
"density_atomic": 0.04587634860224619,
"volume": 653.9317298354287,
"volume_molar": 13.126896414997477,
"formula_full": "Al12 S18",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -160.15333372,
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"updated_at": "2021-11-28T01:37:53.642000Z",
"spacegroup": 169
},
{
"id": "mp-1177429",
"created_at": "2022-09-04T14:47:06.715381Z",
"structure_string": "Li16 Fe12 Si12 O48\n1.0\n8.797010 0.000000 0.000000\n0.000000 8.926548 0.000000\n0.000000 8.904918 15.297550\nLi Fe Si O\n16 12 12 48\ndirect\n0.941547 0.880254 0.096559 Li\n0.437600 0.574686 0.317233 Li\n0.067375 0.304063 0.538300 Li\n0.701568 0.995398 0.751734 Li\n0.201568 0.004602 0.748266 Li\n0.567375 0.695937 0.961700 Li\n0.937600 0.425314 0.182767 Li\n0.441547 0.119746 0.403441 Li\n0.558453 0.880254 0.596559 Li\n0.062400 0.574686 0.817233 Li\n0.432625 0.304063 0.038300 Li\n0.798432 0.995398 0.251734 Li\n0.298432 0.004602 0.248266 Li\n0.932625 0.695937 0.461700 Li\n0.562400 0.425314 0.682767 Li\n0.058453 0.119746 0.903441 Li\n0.359752 0.033111 0.909524 Fe\n0.146217 0.648488 0.269228 Fe\n0.366957 0.331698 0.572274 Fe\n0.866957 0.668302 0.927726 Fe\n0.646217 0.351512 0.230772 Fe\n0.859752 0.966889 0.590476 Fe\n0.140248 0.033111 0.409524 Fe\n0.353783 0.648488 0.769228 Fe\n0.133043 0.331698 0.072274 Fe\n0.633043 0.668302 0.427726 Fe\n0.853783 0.351512 0.730772 Fe\n0.640248 0.966889 0.090476 Fe\n0.726433 0.032325 0.908347 Si\n0.783242 0.648612 0.265303 Si\n0.732324 0.315605 0.573708 Si\n0.232324 0.684395 0.926292 Si\n0.283242 0.351388 0.234697 Si\n0.226433 0.967675 0.591653 Si\n0.773567 0.032325 0.408347 Si\n0.716758 0.648612 0.765303 Si\n0.767676 0.315605 0.073708 Si\n0.267676 0.684395 0.426292 Si\n0.216758 0.351388 0.734697 Si\n0.273567 0.967675 0.091653 Si\n0.556983 0.121274 0.896098 O\n0.777431 0.944618 0.012246 O\n0.141219 0.820866 0.148530 O\n0.212277 0.482642 0.479813 O\n0.219094 0.139488 0.811353 O\n0.640857 0.607003 0.330491 O\n0.717993 0.254062 0.681183 O\n0.949969 0.614557 0.313000 O\n0.568158 0.278328 0.545213 O\n0.718946 0.886608 0.878163 O\n0.870496 0.196535 0.567168 O\n0.776003 0.538648 0.212763 O\n0.370496 0.803465 0.932832 O\n0.218946 0.113392 0.621837 O\n0.276003 0.461352 0.287237 O\n0.068158 0.721672 0.954787 O\n0.449969 0.385443 0.187000 O\n0.217993 0.745938 0.818817 O\n0.719094 0.860512 0.688647 O\n0.140857 0.392997 0.169509 O\n0.712277 0.517358 0.020187 O\n0.641219 0.179134 0.351470 O\n0.277431 0.055382 0.487754 O\n0.056983 0.878726 0.603902 O\n0.943017 0.121274 0.396098 O\n0.722569 0.944618 0.512246 O\n0.358781 0.820866 0.648530 O\n0.287723 0.482642 0.979813 O\n0.859143 0.607003 0.830491 O\n0.280906 0.139488 0.311353 O\n0.782007 0.254062 0.181183 O\n0.550031 0.614557 0.813000 O\n0.931842 0.278328 0.045213 O\n0.723997 0.538648 0.712763 O\n0.781054 0.886608 0.378163 O\n0.629504 0.196535 0.067168 O\n0.223997 0.461352 0.787237 O\n0.129504 0.803465 0.432832 O\n0.281054 0.113392 0.121837 O\n0.431842 0.721672 0.454787 O\n0.050031 0.385443 0.687000 O\n0.282007 0.745938 0.318817 O\n0.359143 0.392997 0.669509 O\n0.780906 0.860512 0.188647 O\n0.787723 0.517358 0.520187 O\n0.858781 0.179134 0.851470 O\n0.222569 0.055382 0.987754 O\n0.443017 0.878726 0.103902 O\n",
"nsites": 88,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.6073225494034933,
"density_atomic": 0.07325582446218831,
"volume": 1201.2696689451914,
"volume_molar": 8.220698905802891,
"formula_full": "Li16 Fe12 Si12 O48",
"formula_reduced": "Li4Fe3(SiO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -652.15541679,
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"updated_at": "2021-11-28T01:37:53.720000Z",
"spacegroup": 14
},
{
"id": "mp-756333",
"created_at": "2022-09-04T14:47:06.732508Z",
"structure_string": "Li2 Fe4 P4 H2 O16\n1.0\n5.026686 -0.000054 -0.036150\n-0.000088 8.635243 0.001041\n-1.930060 0.000734 7.538815\nLi Fe P H O\n2 4 4 2 16\ndirect\n0.008443 0.996041 0.497078 Li\n0.491562 0.496025 0.002903 Li\n0.379461 0.842596 0.836029 Fe\n0.893457 0.653988 0.320512 Fe\n0.120707 0.342516 0.664135 Fe\n0.606374 0.153972 0.179393 Fe\n0.125307 0.356052 0.279264 P\n0.374742 0.856103 0.220725 P\n0.636814 0.145708 0.777648 P\n0.863134 0.645668 0.722383 P\n0.523529 0.519118 0.503333 H\n0.976564 0.019107 0.996672 H\n0.084946 0.531580 0.819393 O\n0.414701 0.031748 0.680611 O\n0.007459 0.203455 0.333831 O\n0.492446 0.703617 0.165918 O\n0.148693 0.829192 0.319198 O\n0.351353 0.329271 0.180760 O\n0.249148 0.449479 0.459045 O\n0.251002 0.949741 0.041026 O\n0.508584 0.295361 0.827886 O\n0.991688 0.795334 0.672312 O\n0.636651 0.671245 0.818671 O\n0.863173 0.171286 0.681264 O\n0.776096 0.065461 0.969824 O\n0.723821 0.565678 0.530103 O\n0.608462 0.959304 0.330082 O\n0.891681 0.459363 0.170001 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"P",
"H",
"O"
],
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"density": 3.147714028181845,
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"volume": 326.63224344555135,
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"formula_full": "Li2 Fe4 P4 H2 O16",
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