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{
"id": "mp-757049",
"created_at": "2022-09-04T14:41:02.935807Z",
"structure_string": "Li6 Ni6 Sn3 O18\n1.0\n6.632617 0.000000 0.000000\n0.738028 6.703366 0.000000\n2.708656 2.380521 7.701000\nLi Ni Sn O\n6 6 3 18\ndirect\n0.162335 0.510927 0.325637 Li\n0.837665 0.489073 0.674363 Li\n0.815227 0.150379 0.003710 Li\n0.504347 0.126024 0.339174 Li\n0.495653 0.873976 0.660826 Li\n0.184773 0.849621 0.996290 Li\n0.829677 0.843542 0.823734 Ni\n0.508930 0.162487 0.836810 Ni\n0.170323 0.156458 0.176266 Ni\n0.841113 0.163879 0.494830 Ni\n0.491070 0.837513 0.163190 Ni\n0.158887 0.836121 0.505170 Ni\n0.500000 0.500000 0.500000 Sn\n0.172914 0.494505 0.839373 Sn\n0.827086 0.505495 0.160627 Sn\n0.802684 0.831779 0.057694 O\n0.458688 0.822847 0.438627 O\n0.146828 0.817709 0.750567 O\n0.828604 0.492037 0.410081 O\n0.501216 0.468947 0.750130 O\n0.804459 0.161696 0.741013 O\n0.498784 0.531053 0.249870 O\n0.171396 0.507963 0.589919 O\n0.541312 0.177153 0.561373 O\n0.153583 0.511612 0.082405 O\n0.481810 0.126960 0.103012 O\n0.142593 0.154605 0.402818 O\n0.846417 0.488388 0.917595 O\n0.197316 0.168221 0.942306 O\n0.853172 0.182291 0.249433 O\n0.518190 0.873040 0.896988 O\n0.195541 0.838304 0.258987 O\n0.857407 0.845395 0.597182 O\n",
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],
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"formula_full": "Li6 Ni6 Sn3 O18",
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"spacegroup": 2
},
{
"id": "mp-755973",
"created_at": "2022-09-04T14:41:02.936917Z",
"structure_string": "Li6 Fe3 Co3 O16\n1.0\n2.878954 4.966858 0.000000\n-2.878954 4.966858 0.000000\n0.000000 0.069073 9.895665\nLi Fe Co O\n6 3 3 16\ndirect\n0.332351 0.332351 0.499712 Li\n0.334907 0.334907 0.108967 Li\n0.993401 0.993401 0.000882 Li\n0.995796 0.995796 0.502342 Li\n0.667564 0.667564 0.998528 Li\n0.667779 0.667779 0.608710 Li\n0.169296 0.169296 0.784425 Fe\n0.832170 0.338576 0.284535 Fe\n0.338576 0.832170 0.284535 Fe\n0.664678 0.167778 0.785233 Co\n0.167778 0.664678 0.785233 Co\n0.832172 0.832172 0.285716 Co\n0.690302 0.151101 0.386177 O\n0.484974 0.484974 0.686039 O\n0.336395 0.336395 0.890490 O\n0.997095 0.997095 0.686141 O\n0.995296 0.995296 0.183418 O\n0.151101 0.690302 0.386177 O\n0.488471 0.034271 0.681055 O\n0.034271 0.488471 0.681055 O\n0.844404 0.844404 0.882146 O\n0.154907 0.154907 0.390107 O\n0.969411 0.521016 0.181653 O\n0.521016 0.969411 0.181653 O\n0.671605 0.671605 0.397146 O\n0.842252 0.308202 0.885518 O\n0.517513 0.517513 0.177564 O\n0.308202 0.842252 0.885518 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-O",
"density": 3.7668042116592306,
"density_atomic": 0.09893878696133492,
"volume": 283.00326757535794,
"volume_molar": 6.086733974566962,
"formula_full": "Li6 Fe3 Co3 O16",
"formula_reduced": "Li6Fe3Co3O16",
"formula_anonymous": "A3B3C6D16",
"energy": -179.86414372000002,
"energy_per_atom": -6.423719418571429,
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"energy_uncorrected": -157.19014372,
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"updated_at": "2021-11-28T01:35:16.929000Z",
"spacegroup": 8
},
{
"id": "mp-1516441",
"created_at": "2022-09-04T14:41:02.959168Z",
"structure_string": "Sr1 Sm1 Zr1 Ti1 O6\n1.0\n-0.000000 -4.052254 -4.052254\n4.052254 -0.000000 -4.052254\n4.052254 -4.052254 0.000000\nSr Sm Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Ti\n0.756915 0.243085 0.243085 O\n0.243085 0.756915 0.756915 O\n0.756915 0.243085 0.756915 O\n0.243085 0.756915 0.243085 O\n0.756915 0.756915 0.243085 O\n0.243085 0.243085 0.756915 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.902719474015035,
"density_atomic": 0.07514152856780237,
"volume": 133.08220088944174,
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"formula_full": "Sr1 Sm1 Zr1 Ti1 O6",
"formula_reduced": "SrSmZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.17014213,
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"energy_uncorrected": -83.04814213,
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"updated_at": "2021-11-28T01:35:15.524000Z",
"spacegroup": 216
},
{
"id": "mp-768641",
"created_at": "2022-09-04T14:41:03.056440Z",
"structure_string": "Li6 Cr6 Ga2 O16\n1.0\n5.182324 0.010292 0.006007\n1.734157 5.659770 0.015326\n2.599870 2.344197 10.080685\nLi Cr Ga O\n6 6 2 16\ndirect\n0.995441 0.513515 0.998763 Li\n0.003379 0.125204 0.253164 Li\n0.997713 0.252796 0.498184 Li\n0.002611 0.371990 0.750902 Li\n0.000010 0.989441 0.996804 Li\n0.998402 0.749227 0.498779 Li\n0.490805 0.316421 0.125620 Cr\n0.494565 0.810862 0.127227 Cr\n0.500292 0.062111 0.625680 Cr\n0.510621 0.183766 0.874534 Cr\n0.513804 0.932280 0.374144 Cr\n0.485547 0.566923 0.627282 Cr\n0.498225 0.439027 0.374250 Ga\n0.507009 0.693826 0.870942 Ga\n0.276330 0.156450 0.061863 O\n0.283754 0.644364 0.056973 O\n0.286635 0.266834 0.309647 O\n0.287735 0.029908 0.812708 O\n0.287540 0.777313 0.314593 O\n0.270123 0.403135 0.561389 O\n0.286993 0.520671 0.807465 O\n0.288650 0.893747 0.559016 O\n0.729317 0.100371 0.439141 O\n0.709850 0.465360 0.186472 O\n0.709534 0.993461 0.183848 O\n0.711189 0.243195 0.683851 O\n0.714772 0.589122 0.451415 O\n0.724939 0.347955 0.943087 O\n0.713395 0.716088 0.686525 O\n0.720798 0.844481 0.945850 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.212920860692231,
"density_atomic": 0.10161069732529712,
"volume": 295.24450466034904,
"volume_molar": 5.92667988560366,
"formula_full": "Li6 Cr6 Ga2 O16",
"formula_reduced": "Li3Cr3GaO8",
"formula_anonymous": "AB3C3D8",
"energy": -222.99716317,
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"updated_at": "2021-11-28T01:35:13.735000Z",
"spacegroup": 1
},
{
"id": "mp-1045632",
"created_at": "2022-09-04T14:41:02.932152Z",
"structure_string": "Al1 Cu3 Sn4 O12\n1.0\n-3.870215 3.870215 3.870215\n3.870215 -3.870215 3.870215\n3.870215 3.870215 -3.870215\nAl Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.299586 0.833683 0.133269 O\n0.700414 0.166317 0.866731 O\n0.700414 0.833683 0.534097 O\n0.866731 0.700414 0.166317 O\n0.833683 0.133269 0.299586 O\n0.166317 0.465903 0.299586 O\n0.465903 0.299586 0.166317 O\n0.166317 0.866731 0.700414 O\n0.299586 0.166317 0.465903 O\n0.133269 0.299586 0.833683 O\n0.833683 0.534097 0.700414 O\n0.534097 0.700414 0.833683 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"Sn",
"O"
],
"chemical_system": "Al-Cu-O-Sn",
"density": 6.333711323028321,
"density_atomic": 0.08625111714677444,
"volume": 231.88105454872877,
"volume_molar": 6.982101750348415,
"formula_full": "Al1 Cu3 Sn4 O12",
"formula_reduced": "AlCu3(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -122.82428746,
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"spacegroup": 204
},
{
"id": "mp-693689",
"created_at": "2022-09-04T14:41:02.938464Z",
"structure_string": "Na2 Ni4 Mo4 H5 O20\n1.0\n5.239517 0.842279 2.235586\n0.605283 8.857131 9.551980\n-0.590911 0.109545 9.448596\nNa Ni Mo H O\n2 4 4 5 20\ndirect\n0.501552 0.498706 0.469116 Na\n0.498448 0.001294 0.530884 Na\n0.000000 0.250000 0.000000 Ni\n0.426461 0.936660 0.018524 Ni\n0.573539 0.563340 0.981476 Ni\n0.000000 0.750000 0.000000 Ni\n0.886404 0.077651 0.752073 Mo\n0.923798 0.596674 0.697490 Mo\n0.113596 0.422349 0.247927 Mo\n0.076202 0.903326 0.302510 Mo\n0.191277 0.829988 0.594862 H\n0.228504 0.304656 0.573062 H\n0.500000 0.750000 0.000000 H\n0.808723 0.670012 0.405138 H\n0.771496 0.195344 0.426938 H\n0.284711 0.315461 0.898127 O\n0.326384 0.280256 0.249667 O\n0.214913 0.412628 0.433359 O\n0.362936 0.723157 0.963058 O\n0.201867 0.070844 0.043960 O\n0.741816 0.033397 0.189886 O\n0.152549 0.704661 0.409219 O\n0.258184 0.466603 0.810114 O\n0.798133 0.429156 0.956040 O\n0.785087 0.087372 0.566641 O\n0.250802 0.900626 0.448303 O\n0.075594 0.609875 0.974732 O\n0.807437 0.389412 0.330410 O\n0.673616 0.219744 0.750333 O\n0.192563 0.110588 0.669590 O\n0.924406 0.890125 0.025268 O\n0.715289 0.184539 0.101873 O\n0.749198 0.599374 0.551697 O\n0.847451 0.795339 0.590781 O\n0.637064 0.776843 0.036942 O\n",
"nsites": 35,
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"H",
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],
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"density": 3.7750017189108855,
"density_atomic": 0.08040857734089758,
"volume": 435.2769462841649,
"volume_molar": 7.489425828874858,
"formula_full": "Na2 Ni4 Mo4 H5 O20",
"formula_reduced": "Na2Ni4Mo4(HO4)5",
"formula_anonymous": "A2B4C4D5E20",
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"spacegroup": 2
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{
"id": "mp-676391",
"created_at": "2022-09-04T14:41:02.945177Z",
"structure_string": "Rb4 Ag16 I20\n1.0\n11.786685 0.000000 0.000000\n-0.706240 12.029017 0.000000\n-0.726434 -0.078348 12.223206\nRb Ag I\n4 16 20\ndirect\n0.172410 0.114185 0.893278 Rb\n0.421364 0.520085 0.266732 Rb\n0.515454 0.866811 0.637499 Rb\n0.902572 0.336161 0.392818 Rb\n0.431170 0.232725 0.089205 Ag\n0.403004 0.321898 0.696911 Ag\n0.797938 0.905360 0.417734 Ag\n0.713423 0.784443 0.959999 Ag\n0.732352 0.568789 0.800878 Ag\n0.678650 0.077233 0.259200 Ag\n0.849025 0.173328 0.676266 Ag\n0.869271 0.581585 0.185802 Ag\n0.891476 0.431218 0.701013 Ag\n0.823395 0.008699 0.996449 Ag\n0.017221 0.737346 0.044291 Ag\n0.775766 0.263475 0.003787 Ag\n0.041499 0.752839 0.405701 Ag\n0.064486 0.617831 0.777387 Ag\n0.179199 0.024214 0.235540 Ag\n0.971212 0.809899 0.624324 Ag\n0.030725 0.976808 0.431713 I\n0.061536 0.292883 0.654995 I\n0.085098 0.565320 0.298590 I\n0.214759 0.865063 0.078595 I\n0.199009 0.741774 0.652795 I\n0.332168 0.201225 0.287389 I\n0.355749 0.372066 0.929165 I\n0.348691 0.096085 0.669820 I\n0.594953 0.784741 0.375121 I\n0.452218 0.493656 0.558831 I\n0.589024 0.059521 0.050217 I\n0.539034 0.667477 0.859333 I\n0.696785 0.415468 0.167737 I\n0.695800 0.123914 0.477253 I\n0.691847 0.307834 0.789399 I\n0.830774 0.816599 0.157087 I\n0.817128 0.618685 0.581722 I\n0.861984 0.954188 0.774881 I\n0.965387 0.169764 0.117923 I\n0.947443 0.531805 0.943620 I\n",
"nsites": 40,
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"elements": [
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],
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"volume": 1733.0334562392109,
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"formula_full": "Rb4 Ag16 I20",
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"energy": -104.90253963,
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{
"id": "mp-654801",
"created_at": "2022-09-04T14:41:02.947890Z",
"structure_string": "Cu1 O2\n1.0\n0.000000 5.618564 5.687465\n1.373876 0.000000 5.687465\n1.373876 5.618564 0.000000\nCu O\n1 2\ndirect\n0.498959 0.493513 0.497065 Cu\n0.112251 0.896462 0.098719 O\n0.888648 0.102658 0.899221 O\n",
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"elements": [
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"volume": 87.80547606776163,
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"formula_full": "Cu1 O2",
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},
{
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"created_at": "2022-09-04T14:41:02.949146Z",
"structure_string": "Fe2 N1\n1.0\n-1.307833 -2.265779 0.000000\n-2.615665 0.000000 0.000000\n0.000000 0.000000 -4.709943\nFe N\n2 1\ndirect\n0.999964 0.000018 0.489077 Fe\n0.999964 0.000018 0.010923 Fe\n0.333471 0.333264 0.750000 N\n",
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{
"id": "mp-752505",
"created_at": "2022-09-04T14:41:02.954904Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n3.031213 0.000114 -0.000001\n1.515795 4.969228 -0.000001\n-0.000006 -0.000009 12.661125\nLi Fe O F\n4 4 2 8\ndirect\n0.771395 0.457144 0.885541 Li\n0.228608 0.542854 0.385542 Li\n0.504848 0.990120 0.994692 Li\n0.495156 0.009879 0.494693 Li\n0.758735 0.482566 0.614162 Fe\n0.241256 0.517436 0.114162 Fe\n0.960512 0.079187 0.261946 Fe\n0.039479 0.920817 0.761940 Fe\n0.667455 0.664829 0.749973 O\n0.332530 0.335168 0.249973 O\n0.865745 0.268499 0.034115 F\n0.134258 0.731505 0.534109 F\n0.852248 0.295444 0.464593 F\n0.147765 0.704555 0.964589 F\n0.587448 0.825113 0.142287 F\n0.412566 0.174886 0.642286 F\n0.580290 0.839141 0.352696 F\n0.419707 0.160856 0.852697 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7887457046683806,
"density_atomic": 0.09438431155102942,
"volume": 190.70966036837805,
"volume_molar": 6.380446772389812,
"formula_full": "Li4 Fe4 O2 F8",
"formula_reduced": "Li2Fe2OF4",
"formula_anonymous": "AB2C2D4",
"energy": -112.03978318,
"energy_per_atom": -6.224432398888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.94578318,
"band_gap": 2.2497,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.491000Z",
"spacegroup": 36
},
{
"id": "mp-1184793",
"created_at": "2022-09-04T14:41:02.956132Z",
"structure_string": "Hf1 Np3\n1.0\n-2.184579 2.184579 4.561687\n2.184579 -2.184579 4.561687\n2.184579 2.184579 -4.561687\nHf Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Np"
],
"chemical_system": "Hf-Np",
"density": 16.96169244366145,
"density_atomic": 0.04593450154981258,
"volume": 87.08051388480389,
"volume_molar": 13.110277801685585,
"formula_full": "Hf1 Np3",
"formula_reduced": "HfNp3",
"formula_anonymous": "AB3",
"energy": -46.65698278,
"energy_per_atom": -11.664245695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.65698278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1721167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.626000Z",
"spacegroup": 139
},
{
"id": "mp-1212840",
"created_at": "2022-09-04T14:41:02.961091Z",
"structure_string": "Er8 Os2 Br8\n1.0\n6.201748 6.271148 0.000000\n-6.201748 6.271148 0.000000\n0.000000 0.082153 6.531093\nEr Os Br\n8 2 8\ndirect\n0.249643 0.901032 0.010078 Er\n0.750357 0.098968 0.989922 Er\n0.098968 0.750357 0.489922 Er\n0.901032 0.249643 0.510078 Er\n0.751104 0.902146 0.509245 Er\n0.248896 0.097854 0.490755 Er\n0.097854 0.248896 0.990755 Er\n0.902146 0.751104 0.009245 Er\n0.994669 0.005331 0.250000 Os\n0.005331 0.994669 0.750000 Os\n0.422266 0.815511 0.402989 Br\n0.577734 0.184489 0.597011 Br\n0.184489 0.577734 0.097011 Br\n0.815511 0.422266 0.902989 Br\n0.418023 0.193870 0.098736 Br\n0.581977 0.806130 0.901264 Br\n0.806130 0.581977 0.401264 Br\n0.193870 0.418023 0.598736 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Os",
"Br"
],
"chemical_system": "Br-Er-Os",
"density": 7.706770042748067,
"density_atomic": 0.03543198438569503,
"volume": 508.01557722708714,
"volume_molar": 16.99634063518983,
"formula_full": "Er8 Os2 Br8",
"formula_reduced": "Er4OsBr4",
"formula_anonymous": "AB4C4",
"energy": -99.54453478,
"energy_per_atom": -5.530251932222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.27253478,
"band_gap": 0.7195000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.766000Z",
"spacegroup": 15
}
]
}