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{
"id": "mp-1217190",
"created_at": "2022-09-04T14:39:27.913621Z",
"structure_string": "Ti16 Fe8 O4\n1.0\n0.000000 5.805148 5.805148\n5.805148 0.000000 5.805148\n5.805148 5.805148 0.000000\nTi Fe O\n16 8 4\ndirect\n0.069690 0.069690 0.430310 Ti\n0.430310 0.069690 0.430310 Ti\n0.069690 0.430310 0.430310 Ti\n0.430310 0.430310 0.069690 Ti\n0.069690 0.430310 0.069690 Ti\n0.430310 0.069690 0.069690 Ti\n0.180706 0.180706 0.819294 Ti\n0.819294 0.180706 0.819294 Ti\n0.180706 0.819294 0.819294 Ti\n0.819294 0.819294 0.180706 Ti\n0.180706 0.819294 0.180706 Ti\n0.819294 0.180706 0.180706 Ti\n0.834766 0.834766 0.495701 Ti\n0.834766 0.495701 0.834766 Ti\n0.495701 0.834766 0.834766 Ti\n0.834766 0.834766 0.834766 Ti\n0.623607 0.623607 0.129178 Fe\n0.623607 0.129178 0.623607 Fe\n0.129178 0.623607 0.623607 Fe\n0.623607 0.623607 0.623607 Fe\n0.415962 0.415962 0.752113 Fe\n0.415962 0.752113 0.415962 Fe\n0.752113 0.415962 0.415962 Fe\n0.415962 0.415962 0.415962 Fe\n0.125487 0.125487 0.623539 O\n0.125487 0.623539 0.125487 O\n0.623539 0.125487 0.125487 O\n0.125487 0.125487 0.125487 O\n",
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"volume": 391.2639948591228,
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"formula_full": "Ti16 Fe8 O4",
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{
"id": "mp-1202111",
"created_at": "2022-09-04T14:39:27.913046Z",
"structure_string": "Ca2 Al4 Si12 O40\n1.0\n16.952935 0.000000 0.000000\n0.000000 7.379653 0.000000\n0.000000 2.457462 7.192979\nCa Al Si O\n2 4 12 40\ndirect\n0.746572 0.670207 0.852448 Ca\n0.246572 0.329793 0.147552 Ca\n0.872849 0.753581 0.432840 Al\n0.372849 0.246419 0.567160 Al\n0.613623 0.091791 0.763308 Al\n0.113623 0.908209 0.236692 Al\n0.539700 0.382503 0.380669 Si\n0.039700 0.617497 0.619331 Si\n0.865527 0.328795 0.390419 Si\n0.365527 0.671205 0.609581 Si\n0.735388 0.013679 0.489329 Si\n0.235388 0.986321 0.510671 Si\n0.948707 0.138456 0.145003 Si\n0.448707 0.861544 0.854997 Si\n0.603855 0.120585 0.183769 Si\n0.103855 0.879415 0.816231 Si\n0.979901 0.212164 0.738425 Si\n0.479901 0.787836 0.261575 Si\n0.946194 0.680802 0.606739 O\n0.446194 0.319198 0.393261 O\n0.848385 0.552670 0.364978 O\n0.348385 0.447330 0.635022 O\n0.790770 0.821497 0.540758 O\n0.290770 0.178503 0.459242 O\n0.900755 0.943648 0.242126 O\n0.400755 0.056352 0.757874 O\n0.584466 0.326061 0.212480 O\n0.084466 0.673939 0.787520 O\n0.581867 0.284665 0.578454 O\n0.081867 0.715335 0.421546 O\n0.544680 0.616146 0.324438 O\n0.044680 0.383854 0.675562 O\n0.781938 0.216281 0.403384 O\n0.281938 0.783719 0.596616 O\n0.916786 0.313647 0.214985 O\n0.416786 0.686353 0.785015 O\n0.913873 0.227888 0.580458 O\n0.413873 0.772112 0.419542 O\n0.670462 0.007474 0.333619 O\n0.170462 0.992526 0.666381 O\n0.697540 0.986698 0.695201 O\n0.197540 0.013302 0.304799 O\n0.543731 0.901127 0.818464 O\n0.043731 0.098873 0.181536 O\n0.931608 0.215830 0.921499 O\n0.431608 0.784170 0.078501 O\n0.632100 0.148311 0.970531 O\n0.132100 0.851689 0.029469 O\n0.524252 0.991592 0.222682 O\n0.024252 0.008408 0.777318 O\n0.723931 0.353001 0.827361 O\n0.223931 0.646999 0.172639 O\n0.744951 0.655077 0.180551 O\n0.244951 0.344923 0.819449 O\n0.892862 0.670736 0.889713 O\n0.392862 0.329264 0.110287 O\n0.602120 0.624222 0.815634 O\n0.102120 0.375778 0.184366 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.1498925892512304,
"density_atomic": 0.06445229156383298,
"volume": 899.8904242614449,
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"formula_full": "Ca2 Al4 Si12 O40",
"formula_reduced": "CaAl2(Si3O10)2",
"formula_anonymous": "AB2C6D20",
"energy": -431.90271721,
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"spacegroup": 4
},
{
"id": "mp-1222351",
"created_at": "2022-09-04T14:39:27.911507Z",
"structure_string": "Li2 Fe2 F12\n1.0\n4.738332 0.000000 0.000000\n0.000000 4.738332 0.000000\n0.000000 0.000000 8.721658\nLi Fe F\n2 2 12\ndirect\n0.500000 0.500000 0.510387 Li\n0.000000 0.000000 0.010387 Li\n0.500000 0.500000 0.163637 Fe\n0.000000 0.000000 0.663637 Fe\n0.232241 0.767759 0.163606 F\n0.767759 0.232241 0.163606 F\n0.267759 0.267759 0.663606 F\n0.732241 0.732241 0.663606 F\n0.816149 0.183851 0.813163 F\n0.183851 0.816149 0.813163 F\n0.683851 0.683851 0.313163 F\n0.316149 0.316149 0.313163 F\n0.189953 0.810047 0.519569 F\n0.810047 0.189953 0.519569 F\n0.310047 0.310047 0.019569 F\n0.689953 0.689953 0.019569 F\n",
"nsites": 16,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.9981502864448273,
"density_atomic": 0.08170901133784067,
"volume": 195.81683510824908,
"volume_molar": 7.370228401247411,
"formula_full": "Li2 Fe2 F12",
"formula_reduced": "LiFeF6",
"formula_anonymous": "ABC6",
"energy": -78.6408247,
"energy_per_atom": -4.91505154375,
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"updated_at": "2021-11-28T01:34:26.429000Z",
"spacegroup": 102
},
{
"id": "mp-1078849",
"created_at": "2022-09-04T14:39:27.910877Z",
"structure_string": "Ca2 Ga4 P4\n1.0\n1.936305 -3.353779 0.000000\n1.936305 3.353779 0.000000\n0.000000 0.000000 16.531196\nCa Ga P\n2 4 4\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.324742 Ga\n0.666667 0.333333 0.675258 Ga\n0.666667 0.333333 0.824742 Ga\n0.333333 0.666667 0.175258 Ga\n0.333333 0.666667 0.885210 P\n0.666667 0.333333 0.114790 P\n0.666667 0.333333 0.385210 P\n0.333333 0.666667 0.614790 P\n",
"nsites": 10,
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"elements": [
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"Ga",
"P"
],
"chemical_system": "Ca-Ga-P",
"density": 3.7351026132204797,
"density_atomic": 0.04657549951444953,
"volume": 214.70515838263015,
"volume_molar": 12.929846856782927,
"formula_full": "Ca2 Ga4 P4",
"formula_reduced": "Ca(GaP)2",
"formula_anonymous": "AB2C2",
"energy": -44.50586769,
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"updated_at": "2021-11-28T01:34:25.515000Z",
"spacegroup": 194
},
{
"id": "mp-756263",
"created_at": "2022-09-04T14:39:27.905015Z",
"structure_string": "Li4 V3 Ni2 Sn3 O16\n1.0\n6.071368 0.031818 0.046500\n-3.008193 5.195346 -0.006460\n0.072775 0.030299 9.700119\nLi V Ni Sn O\n4 3 2 3 16\ndirect\n0.345797 0.673770 0.887696 Li\n0.976015 0.985637 0.993765 Li\n0.980648 0.990390 0.502393 Li\n0.670553 0.333932 0.393677 Li\n0.665098 0.831266 0.210600 V\n0.833316 0.175748 0.710602 V\n0.840410 0.653472 0.714936 V\n0.337870 0.670268 0.487244 Ni\n0.669151 0.335746 0.984558 Ni\n0.173501 0.833637 0.215738 Sn\n0.172427 0.338819 0.215209 Sn\n0.338436 0.170755 0.715558 Sn\n0.144635 0.823778 0.603836 O\n0.036122 0.517305 0.344512 O\n0.349388 0.673932 0.097022 O\n0.983288 0.991687 0.318599 O\n0.985474 0.992914 0.810554 O\n0.144129 0.322680 0.604590 O\n0.492862 0.963175 0.337181 O\n0.494955 0.532029 0.335773 O\n0.310726 0.155208 0.090553 O\n0.685907 0.845620 0.617584 O\n0.539777 0.496226 0.834305 O\n0.541174 0.047306 0.834591 O\n0.679004 0.339626 0.599516 O\n0.823154 0.674163 0.107424 O\n0.966019 0.487212 0.831901 O\n0.820163 0.143998 0.107921 O\n",
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"elements": [
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"Sn",
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],
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"density": 4.924605432446342,
"density_atomic": 0.09124168800415551,
"volume": 306.87726863103154,
"volume_molar": 6.600207527644301,
"formula_full": "Li4 V3 Ni2 Sn3 O16",
"formula_reduced": "Li4V3Ni2Sn3O16",
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"spacegroup": 8
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{
"id": "mp-571367",
"created_at": "2022-09-04T14:39:27.902905Z",
"structure_string": "Hf1 Co2 Si2\n1.0\n-1.867668 1.867668 4.795710\n1.867668 -1.867668 4.795710\n1.867668 1.867668 -4.795710\nHf Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.378532 0.378532 0.000000 Si\n0.621468 0.621468 0.000000 Si\n",
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"elements": [
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],
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"density": 8.748421576955646,
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"updated_at": "2021-11-28T01:34:31.255000Z",
"spacegroup": 139
},
{
"id": "mp-1219767",
"created_at": "2022-09-04T14:39:27.901908Z",
"structure_string": "Pr1 Ti1 Fe11\n1.0\n0.000000 0.000000 4.690225\n-4.318571 4.283538 2.345112\n-4.318571 -4.283538 -2.345112\nPr Ti Fe\n1 1 11\ndirect\n0.005731 0.994269 0.005731 Pr\n0.632295 0.367705 0.632295 Ti\n0.500337 0.997748 0.499484 Fe\n0.001399 0.997748 0.499484 Fe\n0.500337 0.500516 0.002252 Fe\n0.001399 0.500516 0.002252 Fe\n0.734148 0.765852 0.234148 Fe\n0.270144 0.229856 0.770144 Fe\n0.498879 0.772552 0.770311 Fe\n0.498879 0.229689 0.227448 Fe\n0.356915 0.643085 0.356915 Fe\n0.999768 0.358724 0.358260 Fe\n0.999768 0.641740 0.641276 Fe\n",
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],
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"density": 7.684859816021783,
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"volume": 173.52672123512014,
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"formula_full": "Pr1 Ti1 Fe11",
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"formula_anonymous": "ABC11",
"energy": -106.15205343,
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"spacegroup": 44
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{
"id": "mp-560490",
"created_at": "2022-09-04T14:39:27.897105Z",
"structure_string": "La4 C4 N8 O2\n1.0\n3.140363 6.788993 0.000000\n-3.140363 6.788993 0.000000\n0.000000 1.562971 5.938443\nLa C N O\n4 4 8 2\ndirect\n0.315304 0.885229 0.424517 La\n0.114771 0.684696 0.075483 La\n0.684696 0.114771 0.575483 La\n0.885229 0.315304 0.924517 La\n0.878762 0.426371 0.388524 C\n0.426371 0.878762 0.888524 C\n0.573629 0.121238 0.111476 C\n0.121238 0.573629 0.611476 C\n0.474967 0.709362 0.031012 N\n0.525033 0.290638 0.968988 N\n0.950197 0.632867 0.753549 N\n0.709362 0.474967 0.531012 N\n0.049803 0.367133 0.246451 N\n0.367133 0.049803 0.746451 N\n0.290638 0.525033 0.468988 N\n0.632867 0.950197 0.253549 N\n0.026101 0.973899 0.750000 O\n0.973899 0.026101 0.250000 O\n",
"nsites": 18,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-La-N-O",
"density": 4.903414399921589,
"density_atomic": 0.0710861026687501,
"volume": 253.21405062642316,
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"formula_full": "La4 C4 N8 O2",
"formula_reduced": "La2C2N4O",
"formula_anonymous": "AB2C2D4",
"energy": -160.81869296,
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"updated_at": "2021-11-28T01:34:35.300000Z",
"spacegroup": 15
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{
"id": "mp-684894",
"created_at": "2022-09-04T14:39:27.886873Z",
"structure_string": "Ce8 Fe8 As8 O7 F1\n1.0\n-3.976110 3.976110 8.940492\n3.976110 -3.976110 8.940492\n3.976110 3.976110 -8.940492\nCe Fe As O F\n8 8 8 7 1\ndirect\n0.334656 0.074073 0.260583 Ce\n0.319518 0.569482 0.750037 Ce\n0.813490 0.074073 0.739417 Ce\n0.819445 0.569482 0.249963 Ce\n0.430518 0.680482 0.249963 Ce\n0.430518 0.180555 0.750037 Ce\n0.925927 0.665344 0.739417 Ce\n0.925927 0.186510 0.260583 Ce\n0.750466 0.750466 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.003486 0.996514 0.500000 Fe\n0.003486 0.503486 0.006972 Fe\n0.250000 0.750000 0.500000 Fe\n0.249534 0.249534 0.000000 Fe\n0.496514 0.996514 0.993028 Fe\n0.496514 0.503486 0.500000 Fe\n0.657080 0.906722 0.249642 As\n0.657080 0.407438 0.750358 As\n0.093927 0.844856 0.249071 As\n0.093278 0.342920 0.750358 As\n0.155144 0.906073 0.750929 As\n0.155144 0.404215 0.249071 As\n0.595785 0.844856 0.750929 As\n0.592562 0.342920 0.249642 As\n0.247026 0.752974 0.000000 O\n0.247026 0.247026 0.494051 O\n0.501428 0.001428 0.500000 O\n0.500000 0.500000 0.000000 O\n0.752974 0.752974 0.505949 O\n0.752974 0.247026 0.000000 O\n0.998572 0.498572 0.500000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 32,
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"elements": [
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],
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"volume": 565.3770711789368,
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"formula_full": "Ce8 Fe8 As8 O7 F1",
"formula_reduced": "Ce8Fe8As8O7F",
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"energy": -242.61187269,
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{
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},
{
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"elements": [
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],
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"spacegroup": 2
},
{
"id": "mp-1227300",
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"structure_string": "Ca2 Ga1 Si1\n1.0\n2.230424 -5.532218 0.000000\n2.230424 5.532218 0.000000\n0.000000 0.000000 4.107458\nCa Ga Si\n2 1 1\ndirect\n0.360374 0.639626 0.500000 Ca\n0.641130 0.358870 0.000000 Ca\n0.067756 0.932244 0.500000 Ga\n0.930741 0.069259 0.000000 Si\n",
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],
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]
}