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{
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"results": [
{
"id": "mp-859102",
"created_at": "2022-09-04T14:46:35.870090Z",
"structure_string": "Li6 Fe6 Si6 O24\n1.0\n5.099318 -7.016350 0.000000\n5.099318 7.016350 0.000000\n-4.554751 0.000000 7.381495\nLi Fe Si O\n6 6 6 24\ndirect\n0.872992 0.086763 0.258475 Li\n0.741525 0.127008 0.913237 Li\n0.913237 0.741525 0.127008 Li\n0.086763 0.258475 0.872992 Li\n0.258475 0.872992 0.086763 Li\n0.127008 0.913237 0.741525 Li\n0.606523 0.192032 0.425793 Fe\n0.807968 0.574207 0.393477 Fe\n0.574207 0.393477 0.807968 Fe\n0.425793 0.606523 0.192032 Fe\n0.192032 0.425793 0.606523 Fe\n0.393477 0.807968 0.574207 Fe\n0.948003 0.539889 0.770797 Si\n0.460111 0.229203 0.051997 Si\n0.229203 0.051997 0.460111 Si\n0.770797 0.948003 0.539889 Si\n0.539889 0.770797 0.948003 Si\n0.051997 0.460111 0.229203 Si\n0.680814 0.973663 0.019261 O\n0.980739 0.319186 0.026337 O\n0.742509 0.063418 0.421225 O\n0.578775 0.257491 0.936582 O\n0.367016 0.048309 0.362599 O\n0.724257 0.385882 0.677321 O\n0.936582 0.578775 0.257491 O\n0.614118 0.322679 0.275743 O\n0.951691 0.637401 0.632984 O\n0.637401 0.632984 0.951691 O\n0.322679 0.275743 0.614118 O\n0.026337 0.980739 0.319186 O\n0.973663 0.019261 0.680814 O\n0.677321 0.724257 0.385882 O\n0.362599 0.367016 0.048309 O\n0.048309 0.362599 0.367016 O\n0.385882 0.677321 0.724257 O\n0.063418 0.421225 0.742509 O\n0.275743 0.614118 0.322679 O\n0.632984 0.951691 0.637401 O\n0.421225 0.742509 0.063418 O\n0.257491 0.936582 0.578775 O\n0.019261 0.680814 0.973663 O\n0.319186 0.026337 0.980739 O\n",
"nsites": 42,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.92124146011597,
"density_atomic": 0.07951546881199693,
"volume": 528.1991117892175,
"volume_molar": 7.573546191670579,
"formula_full": "Li6 Fe6 Si6 O24",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -316.79599432,
"energy_per_atom": -7.542761769523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -286.77199432,
"band_gap": 1.7211999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.159000Z",
"spacegroup": 148
},
{
"id": "mp-1174343",
"created_at": "2022-09-04T14:46:35.651216Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.876339 0.000000 0.000000\n0.000000 5.145659 0.000000\n0.000000 1.681456 9.722051\nLi Mn Co O\n5 2 1 8\ndirect\n0.500000 0.756465 0.234558 Li\n0.500000 0.243535 0.765442 Li\n0.000000 0.291754 0.217631 Li\n0.000000 0.708246 0.782369 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Co\n0.500000 0.115031 0.112070 O\n0.500000 0.598586 0.613891 O\n0.000000 0.659995 0.115051 O\n0.000000 0.142177 0.602273 O\n0.500000 0.401414 0.386109 O\n0.500000 0.884969 0.887930 O\n0.000000 0.857823 0.397727 O\n0.000000 0.340005 0.884949 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8256575237846002,
"density_atomic": 0.11119391345678363,
"volume": 143.89276807150532,
"volume_molar": 5.415890647953992,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -106.10942804,
"energy_per_atom": -6.6318392525,
"energy_above_hull": null,
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"energy_uncorrected": -95.63942804,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.390000Z",
"spacegroup": 10
},
{
"id": "mp-532267",
"created_at": "2022-09-04T14:46:35.672720Z",
"structure_string": "Sr8 Ga16 S31\n1.0\n11.984224 0.000000 0.000000\n-5.797455 10.599506 0.000000\n-3.098051 -5.296624 10.607782\nSr Ga S\n8 16 31\ndirect\n0.126078 0.875571 0.248311 Sr\n0.625283 0.877593 0.246272 Sr\n0.375145 0.616562 0.749084 Sr\n0.121813 0.372738 0.249651 Sr\n0.877253 0.626296 0.750231 Sr\n0.622767 0.370523 0.248785 Sr\n0.375762 0.132852 0.751087 Sr\n0.873440 0.124570 0.752292 Sr\n0.378070 0.969159 0.995434 Ga\n0.389358 0.862180 0.499949 Ga\n0.136184 0.612579 0.999394 Ga\n0.033025 0.640837 0.501618 Ga\n0.858814 0.891112 0.997956 Ga\n0.889149 0.862748 0.500235 Ga\n0.531998 0.639413 0.499515 Ga\n0.640244 0.532704 0.000071 Ga\n0.360050 0.468114 0.001437 Ga\n0.468705 0.361475 0.500789 Ga\n0.108990 0.135776 0.498963 Ga\n0.137472 0.106808 0.997646 Ga\n0.969042 0.362343 0.501791 Ga\n0.861761 0.385216 0.998047 Ga\n0.610377 0.137171 0.501602 Ga\n0.610213 0.023587 0.990129 Ga\n0.165258 0.815353 0.995885 S\n0.418338 0.918001 0.338192 S\n0.190711 0.846757 0.506092 S\n0.080481 0.580859 0.162128 S\n0.686373 0.842948 0.498301 S\n0.918380 0.917707 0.336246 S\n0.349766 0.659890 0.503206 S\n0.088034 0.586008 0.666755 S\n0.843128 0.691220 0.998963 S\n0.650215 0.849198 0.992191 S\n0.917271 0.917773 0.835082 S\n0.582998 0.582521 0.164049 S\n0.340038 0.648748 0.998677 S\n0.583265 0.583302 0.663967 S\n0.150373 0.339855 0.499477 S\n0.848730 0.658928 0.500139 S\n0.416903 0.416931 0.336336 S\n0.658126 0.350015 0.998687 S\n0.416235 0.416999 0.835721 S\n0.079971 0.080269 0.161449 S\n0.341285 0.144205 0.993448 S\n0.156271 0.309241 0.001348 S\n0.919900 0.420985 0.338445 S\n0.651920 0.341630 0.502795 S\n0.080646 0.081662 0.663000 S\n0.312700 0.157320 0.500486 S\n0.588859 0.090108 0.181636 S\n0.918053 0.417963 0.836259 S\n0.814016 0.158657 0.503206 S\n0.579831 0.080405 0.665411 S\n0.828634 0.179918 0.997133 S\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"S"
],
"chemical_system": "Ga-S-Sr",
"density": 3.463531985671633,
"density_atomic": 0.04081713901344581,
"volume": 1347.4731774287789,
"volume_molar": 14.753951172364657,
"formula_full": "Sr8 Ga16 S31",
"formula_reduced": "Sr8Ga16S31",
"formula_anonymous": "A8B16C31",
"energy": -268.81877181,
"energy_per_atom": -4.887614032909091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -253.22577181,
"band_gap": 1.845,
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"is_magnetic": false,
"total_magnetization": 2.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.587000Z",
"spacegroup": 1
},
{
"id": "mp-1236376",
"created_at": "2022-09-04T14:46:35.675005Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.390367 -0.033395 -0.368428\n2.499067 8.830514 -0.213371\n0.160256 1.122870 10.020683\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.117809 0.245598 0.311078 Li\n0.488894 0.373225 0.368193 Ta\n0.509675 0.633627 0.642142 Ta\n0.910017 0.832410 0.011963 Te\n0.069411 0.204477 0.973636 Te\n0.184932 0.934165 0.138574 Te\n0.795404 0.102250 0.848997 Te\n0.437704 0.187534 0.177577 Br\n0.612570 0.521328 0.193175 Br\n0.147169 0.526592 0.291085 Br\n0.813597 0.188263 0.421287 Br\n0.678829 0.771092 0.487344 Br\n0.349255 0.198470 0.521850 Br\n0.195587 0.796537 0.557145 Br\n0.841856 0.450916 0.721697 Br\n0.370844 0.474064 0.801477 Br\n0.531578 0.808395 0.824029 Br\n0.503204 0.493912 0.502496 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.28839241751447,
"density_atomic": 0.02743681703363182,
"volume": 656.0527767465064,
"volume_molar": 21.94912315309065,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.51511404,
"energy_per_atom": -4.528617446666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:40.948000Z",
"spacegroup": 1
},
{
"id": "mp-997026",
"created_at": "2022-09-04T14:46:35.748338Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n3.527217 5.942657 0.000000\n-3.527217 5.942657 0.000000\n0.000000 0.047898 3.558091\nCu Cl O\n2 2 4\ndirect\n0.239840 0.088180 0.742190 Cu\n0.911820 0.760160 0.257810 Cu\n0.359500 0.211151 0.237118 Cl\n0.788849 0.640500 0.762882 Cl\n0.159353 0.739027 0.550957 O\n0.999058 0.108400 0.049979 O\n0.891600 0.000942 0.950021 O\n0.260973 0.840647 0.449043 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O",
"density": 2.916642535588657,
"density_atomic": 0.05363275383857773,
"volume": 149.1625812106938,
"volume_molar": 11.228475752196616,
"formula_full": "Cu2 Cl2 O4",
"formula_reduced": "CuClO2",
"formula_anonymous": "ABC2",
"energy": -35.82908885,
"energy_per_atom": -4.47863610625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:37.873000Z",
"spacegroup": 5
},
{
"id": "mp-1221915",
"created_at": "2022-09-04T14:46:35.762978Z",
"structure_string": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2\n1.0\n7.252826 0.000000 0.000000\n-0.017183 10.004436 0.000000\n-3.457952 -0.082600 10.432235\nNa Ca Zr Mn Fe Si O F\n4 4 4 2 2 8 34 2\ndirect\n0.662106 0.884209 0.070068 Na\n0.342427 0.385349 0.427241 Na\n0.343968 0.114005 0.928694 Na\n0.656614 0.617212 0.567978 Na\n0.480694 0.606332 0.203832 Ca\n0.525557 0.107784 0.303982 Ca\n0.527115 0.391266 0.804840 Ca\n0.482986 0.896416 0.704111 Ca\n0.976632 0.600452 0.209341 Zr\n0.023151 0.103807 0.292425 Zr\n0.021780 0.394771 0.790945 Zr\n0.976646 0.900050 0.711884 Zr\n0.846209 0.116525 0.939887 Mn\n0.137053 0.624175 0.558371 Mn\n0.134885 0.874422 0.058003 Fe\n0.839133 0.390497 0.438383 Fe\n0.782625 0.831157 0.379934 Si\n0.214560 0.326148 0.119058 Si\n0.216339 0.172014 0.619282 Si\n0.782668 0.669867 0.879607 Si\n0.332457 0.830719 0.383943 Si\n0.667503 0.330047 0.116906 Si\n0.668539 0.169903 0.615974 Si\n0.332339 0.671334 0.885458 Si\n0.787897 0.736763 0.258824 O\n0.222555 0.235412 0.244584 O\n0.222739 0.264843 0.744967 O\n0.785410 0.762385 0.757224 O\n0.031953 0.510302 0.379394 O\n0.960107 0.018802 0.121459 O\n0.953122 0.471376 0.615498 O\n0.031141 0.988241 0.883329 O\n0.825649 0.985707 0.349628 O\n0.172878 0.481003 0.149334 O\n0.175830 0.018090 0.654196 O\n0.826151 0.515325 0.847699 O\n0.549994 0.828258 0.366339 O\n0.440547 0.321190 0.116729 O\n0.444190 0.176768 0.620830 O\n0.550522 0.671907 0.868564 O\n0.341385 0.741646 0.019553 O\n0.673461 0.238909 0.484788 O\n0.671561 0.258709 0.984752 O\n0.343877 0.761201 0.518247 O\n0.274544 0.989995 0.376081 O\n0.721709 0.489040 0.120037 O\n0.724786 0.010827 0.622388 O\n0.271172 0.512280 0.873496 O\n0.203158 0.748161 0.255475 O\n0.792069 0.253103 0.249029 O\n0.791735 0.251058 0.746515 O\n0.204483 0.753891 0.757524 O\n0.909872 0.721031 0.021260 O\n0.082521 0.226414 0.480717 O\n0.075759 0.268066 0.980697 O\n0.908806 0.779670 0.521780 O\n0.617208 0.492774 0.380868 O\n0.629891 0.009091 0.883844 O\n0.403273 0.002780 0.116087 F\n0.404061 0.496519 0.618120 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Zr",
"Mn",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Mn-Na-O-Si-Zr",
"density": 3.6094552661149737,
"density_atomic": 0.07926364136871406,
"volume": 756.9674943508518,
"volume_molar": 7.597608002875556,
"formula_full": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2",
"formula_reduced": "Na2Ca2Zr2MnFeSi4O17F",
"formula_anonymous": "ABCD2E2F2G4H17",
"energy": -485.87083152,
"energy_per_atom": -8.097847192,
"energy_above_hull": null,
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"band_gap": 1.7381000000000002,
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"updated_at": "2021-11-28T01:37:43.145000Z",
"spacegroup": 1
},
{
"id": "mp-1224561",
"created_at": "2022-09-04T14:46:37.121597Z",
"structure_string": "K6 Zn8 As6 O34\n1.0\n-5.495191 5.526179 7.909501\n5.495191 -5.526179 7.909501\n5.495191 5.526179 -7.909501\nK Zn As O\n6 8 6 34\ndirect\n0.979836 0.028728 0.504506 K\n0.525382 0.025382 0.500000 K\n0.524222 0.475331 0.495494 K\n0.479836 0.975331 0.951108 K\n0.025382 0.525382 0.500000 K\n0.024222 0.528728 0.048892 K\n0.572873 0.718976 0.144871 Zn\n0.574105 0.428003 0.855129 Zn\n0.279594 0.427955 0.853987 Zn\n0.573968 0.425606 0.146013 Zn\n0.779594 0.925606 0.851639 Zn\n0.072873 0.928003 0.853898 Zn\n0.074105 0.218976 0.146102 Zn\n0.073968 0.927955 0.148361 Zn\n0.750216 0.750216 0.000000 As\n0.751066 0.751490 0.499875 As\n0.251066 0.751191 0.999576 As\n0.251615 0.251191 0.500125 As\n0.751615 0.251490 0.000424 As\n0.250216 0.250216 0.000000 As\n0.499522 0.499522 0.000000 O\n0.999522 0.999522 0.000000 O\n0.422309 0.796462 0.174819 O\n0.626305 0.802767 0.051156 O\n0.753556 0.800501 0.376259 O\n0.621643 0.247490 0.825181 O\n0.751611 0.575149 0.948844 O\n0.424242 0.377297 0.623741 O\n0.201931 0.577998 0.820339 O\n0.199407 0.376400 0.951968 O\n0.205505 0.246964 0.625221 O\n0.757659 0.381591 0.179661 O\n0.424432 0.247439 0.048032 O\n0.621743 0.580284 0.374779 O\n0.705505 0.080284 0.958542 O\n0.701931 0.881591 0.623933 O\n0.699407 0.747439 0.823007 O\n0.253556 0.877297 0.953055 O\n0.922309 0.747490 0.625847 O\n0.126305 0.075149 0.823538 O\n0.924242 0.300501 0.046945 O\n0.121643 0.296462 0.374153 O\n0.251611 0.302767 0.176462 O\n0.121743 0.746964 0.041458 O\n0.257659 0.077998 0.376067 O\n0.924432 0.876400 0.176993 O\n0.311199 0.000278 0.640535 O\n0.359743 0.670664 0.359465 O\n0.000673 0.686872 0.341729 O\n0.345143 0.658944 0.658271 O\n0.500673 0.158944 0.313801 O\n0.811199 0.170664 0.310920 O\n0.859743 0.500278 0.689080 O\n0.845143 0.186872 0.686199 O\n",
"nsites": 54,
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"elements": [
"K",
"Zn",
"As",
"O"
],
"chemical_system": "As-K-O-Zn",
"density": 3.026986156542542,
"density_atomic": 0.05620525764425619,
"volume": 960.7642107396059,
"volume_molar": 10.714550581933725,
"formula_full": "K6 Zn8 As6 O34",
"formula_reduced": "K3Zn4As3O17",
"formula_anonymous": "A3B3C4D17",
"energy": -285.80705635,
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"updated_at": "2021-11-28T01:37:42.835000Z",
"spacegroup": 45
},
{
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