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{
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"results": [
{
"id": "jvasp-119328",
"created_at": "2022-09-04T14:38:47.944605Z",
"updated_at": "2022-09-04T14:38:47.944628Z",
"structure_string": "Li1 V5 O7 F1\n1.0\n5.155719 0.002849 2.816345\n1.671990 4.877079 2.816345\n0.003986 0.002849 5.874795\nLi V O F\n1 5 7 1\ndirect\n0.241304 0.241304 0.241304 Li\n0.008291 0.008291 0.008291 V\n0.622330 0.622330 0.622331 V\n0.635606 0.121440 0.635606 V\n0.121439 0.635606 0.635606 V\n0.635605 0.635606 0.121440 V\n0.843612 0.380559 0.380560 O\n0.380559 0.380559 0.843612 O\n0.380559 0.843612 0.380560 O\n0.872792 0.872792 0.872793 O\n0.868251 0.394021 0.868251 O\n0.394021 0.868251 0.868251 O\n0.868250 0.868251 0.394022 O\n0.377376 0.377376 0.377377 F\n",
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"formula_full": "Li1 V5 O7 F1",
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"formula_anonymous": "ABC5D7",
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"spacegroup": 160
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{
"id": "jvasp-119330",
"created_at": "2022-09-04T14:38:47.964984Z",
"updated_at": "2022-09-04T14:38:47.965008Z",
"structure_string": "Li2 Ti4 V1 O8\n1.0\n5.105781 -0.001087 2.947798\n1.783838 4.784027 2.947798\n0.019382 0.013456 5.871954\nLi Ti V O\n2 4 1 8\ndirect\n0.000000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 V\n0.251899 0.746876 0.752642 O\n0.740195 0.740196 0.745348 O\n0.249807 0.249808 0.757655 O\n0.746875 0.251900 0.752642 O\n0.253125 0.748101 0.247358 O\n0.750193 0.750193 0.242345 O\n0.259804 0.259805 0.254652 O\n0.748100 0.253125 0.247358 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Ti",
"V",
"O"
],
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"density": 4.461284953132835,
"density_atomic": 0.10486891414998392,
"volume": 143.03571388702417,
"volume_molar": 5.742541351564976,
"formula_full": "Li2 Ti4 V1 O8",
"formula_reduced": "Li2Ti4VO8",
"formula_anonymous": "AB2C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-119331",
"created_at": "2022-09-04T14:38:50.573134Z",
"updated_at": "2022-09-04T14:38:50.573161Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.008450 -0.020072 7.176193\n2.593699 5.419834 7.176193\n-0.031976 -0.020072 9.359391\nLi Mn F\n2 7 16\ndirect\n0.674648 0.674649 0.674649 Li\n0.325351 0.325351 0.325351 Li\n0.000000 0.000000 0.000000 Mn\n0.114724 0.482337 0.733178 Mn\n0.517662 0.266823 0.885276 Mn\n0.266822 0.885276 0.517663 Mn\n0.733177 0.114725 0.482337 Mn\n0.482337 0.733177 0.114724 Mn\n0.885276 0.517663 0.266822 Mn\n0.829974 0.400726 0.174228 F\n0.599274 0.825771 0.170026 F\n0.376976 0.809465 -0.073859 F\n0.809465 -0.073859 0.376975 F\n0.825771 0.170026 0.599274 F\n0.403023 0.403024 0.403023 F\n0.596976 0.596976 0.596976 F\n0.400725 0.174229 0.829974 F\n0.190534 0.073859 0.623025 F\n0.623024 0.190535 0.073859 F\n0.073859 0.623024 0.190535 F\n0.170025 0.599274 0.825772 F\n-0.073860 0.376975 0.809465 F\n0.779213 0.779213 0.779213 F\n0.174228 0.829974 0.400726 F\n0.220786 0.220787 0.220787 F\n",
"nsites": 25,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.799175449568924,
"density_atomic": 0.08142948391650126,
"volume": 307.01410346202476,
"volume_molar": 7.395528585414065,
"formula_full": "Li2 Mn7 F16",
"formula_reduced": "Li2Mn7F16",
"formula_anonymous": "A2B7C16",
"energy_above_hull": 1.3660934083862069,
"spacegroup": 148
},
{
"id": "jvasp-119334",
"created_at": "2022-09-04T14:38:50.830319Z",
"updated_at": "2022-09-04T14:38:50.830338Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.058270 -0.069523 -0.943272\n1.219624 4.909512 0.943318\n-0.021264 0.027361 10.880660\nLi Mn O F\n4 4 2 12\ndirect\n0.432597 0.910907 0.709393 Li\n0.089095 0.567406 0.209393 Li\n0.109479 0.484754 0.801882 Li\n0.515247 0.890518 0.301884 Li\n0.085655 0.587844 0.499582 Mn\n0.678542 0.420159 0.940283 Mn\n0.412154 0.914347 0.999583 Mn\n0.579838 0.321457 0.440284 Mn\n0.345453 0.648014 0.918559 O\n0.351986 0.654548 0.418559 O\n0.858824 0.554698 0.341402 F\n0.356518 0.251620 0.293848 F\n0.018835 0.191847 0.946389 F\n0.356915 0.180780 0.562844 F\n0.445301 0.141175 0.841402 F\n0.219165 0.666360 0.657734 F\n0.333639 0.780836 0.157734 F\n0.748377 0.643480 0.793847 F\n0.839419 0.404413 0.578086 F\n0.819221 0.643089 0.062844 F\n0.595587 0.160586 0.078086 F\n0.808152 -0.018836 0.446389 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.111149685494266,
"density_atomic": 0.08121981984687805,
"volume": 270.8698448417654,
"volume_molar": 7.414619696711234,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.0157990616144197,
"spacegroup": 9
},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"O"
],
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"density": 3.1502178064016846,
"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.833304645517241,
"spacegroup": 1
},
{
"id": "jvasp-119337",
"created_at": "2022-09-04T14:38:30.709155Z",
"updated_at": "2022-09-04T14:38:30.709176Z",
"structure_string": "Mn2 C4 O12\n1.0\n3.970384 0.000129 -2.292399\n1.324050 10.029223 2.294085\n0.000041 0.000519 4.584643\nMn C O\n2 4 12\ndirect\n0.749991 0.749998 0.500012 Mn\n0.250008 0.250001 0.499989 Mn\n0.880724 0.357735 0.761411 C\n0.380709 0.857730 0.761436 C\n0.619289 0.142269 0.238563 C\n0.119277 0.642265 0.238590 C\n0.855354 0.640291 0.943126 O\n0.355371 0.140297 0.943102 O\n0.087737 0.640293 0.504485 O\n0.587751 0.140298 0.504460 O\n0.412247 0.859702 0.495540 O\n0.144646 0.359708 0.056876 O\n0.644627 0.859702 0.056897 O\n0.583291 0.359700 0.727901 O\n0.416705 0.640299 0.272099 O\n0.916724 0.140304 0.272076 O\n0.912261 0.359707 0.495513 O\n0.083278 0.859696 0.727924 O\n",
"nsites": 18,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-O",
"density": 3.1828548947938295,
"density_atomic": 0.09860110807703858,
"volume": 182.55372937529586,
"volume_molar": 6.107579192005437,
"formula_full": "Mn2 C4 O12",
"formula_reduced": "Mn(CO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.886785360153257,
"spacegroup": 148
},
{
"id": "jvasp-119338",
"created_at": "2022-09-04T14:38:26.030875Z",
"updated_at": "2022-09-04T14:38:26.030906Z",
"structure_string": "Mn4 O4 F4\n1.0\n5.085214 -0.000066 -0.125255\n0.000046 4.572461 -0.000031\n0.166015 0.000037 5.654887\nMn O F\n4 4 4\ndirect\n0.224345 0.481947 0.655125 Mn\n0.224347 0.018053 0.155128 Mn\n0.775653 0.981945 0.844872 Mn\n0.775653 0.518052 0.344874 Mn\n0.082595 0.219464 0.885502 O\n0.082593 0.280538 0.385503 O\n0.917407 0.719461 0.614497 O\n0.917404 0.780535 0.114497 O\n0.427589 0.758234 0.880310 F\n0.427592 0.741764 0.380310 F\n0.572408 0.258236 0.619689 F\n0.572410 0.241766 0.119691 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.539884625732037,
"density_atomic": 0.091197753088294,
"volume": 131.58218918378483,
"volume_molar": 6.603387206447515,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
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"spacegroup": 14
},
{
"id": "jvasp-119339",
"created_at": "2022-09-04T14:38:44.277762Z",
"updated_at": "2022-09-04T14:38:44.277788Z",
"structure_string": "Li4 V4 Sn2 O12\n1.0\n4.572360 0.000173 -2.564418\n0.001119 10.072924 0.000697\n0.023369 0.000128 5.242347\nLi V Sn O\n4 4 2 12\ndirect\n0.646334 0.750013 0.146143 Li\n0.853839 0.249988 0.353684 Li\n0.146139 0.750018 0.646350 Li\n0.353662 0.249984 0.853850 Li\n0.343126 -0.000001 0.656884 V\n0.156885 0.499998 0.843111 V\n0.843176 0.499997 0.156820 V\n0.656825 -0.000001 0.343183 V\n0.999971 0.000002 0.000025 Sn\n0.500025 0.500001 0.499965 Sn\n0.157998 0.391995 0.510650 O\n0.989352 0.891994 0.342116 O\n0.842051 0.608007 0.489287 O\n0.510708 0.391993 0.157946 O\n0.342065 0.891994 0.989409 O\n0.165706 0.606523 0.165631 O\n0.834361 0.393476 0.834285 O\n0.665744 0.893472 0.665807 O\n0.334206 0.106527 0.334269 O\n0.489345 0.608005 0.842000 O\n0.657889 0.108005 0.010655 O\n0.010598 0.108004 0.657940 O\n",
"nsites": 22,
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"elements": [
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"V",
"Sn",
"O"
],
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"density": 4.534263975968722,
"density_atomic": 0.0908900846103142,
"volume": 242.05060534736748,
"volume_molar": 6.6257400747502535,
"formula_full": "Li4 V4 Sn2 O12",
"formula_reduced": "Li2V2SnO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.5536646454545453,
"spacegroup": 64
},
{
"id": "jvasp-119340",
"created_at": "2022-09-04T14:38:47.316812Z",
"updated_at": "2022-09-04T14:38:47.316833Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n4.793635 -0.018756 1.429154\n-2.699124 4.696473 0.357818\n0.020839 0.029325 8.685617\nLi Mn O F\n6 2 1 11\ndirect\n0.144891 0.341960 0.060050 Li\n0.363016 0.407451 0.689086 Li\n0.633111 0.604285 0.336971 Li\n0.866020 0.145173 0.412078 Li\n0.824564 0.617225 0.930250 Li\n0.637690 0.132251 0.818812 Li\n0.164231 0.897561 0.568607 Mn\n0.335513 0.851887 0.180454 Mn\n0.410587 0.874721 0.374535 O\n0.553305 0.113421 0.614010 F\n0.453602 0.374690 0.874548 F\n0.727998 0.195241 0.043501 F\n0.767575 0.724412 0.530383 F\n0.073734 0.024961 0.218710 F\n0.243533 0.268685 0.470271 F\n0.554114 0.636057 0.135034 F\n0.076386 0.554236 0.705579 F\n0.945273 0.480748 0.278802 F\n0.254541 0.782756 0.980720 F\n0.952662 0.966700 0.768336 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.209480827257829,
"density_atomic": 0.1026706178676897,
"volume": 194.7976978747098,
"volume_molar": 5.865495781627276,
"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 0.7061115545129306,
"spacegroup": 5
},
{
"id": "jvasp-119342",
"created_at": "2022-09-04T14:38:50.859401Z",
"updated_at": "2022-09-04T14:38:50.859430Z",
"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.052505 0.018464 2.922239\n1.694369 4.759964 2.922239\n0.026070 0.018464 5.836661\nLi Mn Cu O\n2 1 3 8\ndirect\n0.130664 0.130663 0.130664 Li\n0.869338 0.869334 0.869337 Li\n0.500001 0.499999 0.500000 Mn\n0.500001 -0.000001 0.500000 Cu\n0.000000 0.499999 0.500000 Cu\n0.500001 0.499999 0.000000 Cu\n0.267869 0.267867 0.267868 O\n0.274854 0.274852 0.717063 O\n0.717064 0.274852 0.274853 O\n0.274854 0.717061 0.274854 O\n0.725148 0.282936 0.725147 O\n0.282938 0.725145 0.725147 O\n0.725148 0.725145 0.282938 O\n0.732133 0.732130 0.732132 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.6072571598292384,
"density_atomic": 0.10025408769266306,
"volume": 139.64517878730413,
"volume_molar": 6.006878022232225,
"formula_full": "Li2 Mn1 Cu3 O8",
"formula_reduced": "Li2MnCu3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.0038026136699507,
"spacegroup": 166
},
{
"id": "jvasp-119343",
"created_at": "2022-09-04T14:38:50.601656Z",
"updated_at": "2022-09-04T14:38:50.601674Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.815296 0.008139 1.468094\n0.881744 4.983345 2.899358\n-0.004094 0.021423 5.832403\nLi Cr Ni O\n4 3 1 8\ndirect\n-0.002063 0.502475 0.502476 Li\n0.002062 0.997526 0.997527 Li\n0.000000 0.992203 0.507797 Li\n0.000002 0.507799 0.992201 Li\n0.499999 0.249998 0.249998 Cr\n0.500000 0.249997 0.750003 Cr\n0.499999 0.750004 0.249997 Cr\n0.500001 0.750000 0.749999 Ni\n0.270499 0.615048 0.615047 O\n0.729500 0.884953 0.884951 O\n0.273564 0.121190 0.121191 O\n0.726439 0.378809 0.378809 O\n0.726736 0.365198 0.885601 O\n0.726736 0.885603 0.365198 O\n0.273266 0.134800 0.614398 O\n0.273265 0.614397 0.134801 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.404095674969258,
"density_atomic": 0.11455358880442218,
"volume": 139.67262105875065,
"volume_molar": 5.2570511520871035,
"formula_full": "Li4 Cr3 Ni1 O8",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-119345",
"created_at": "2022-09-04T14:38:31.044271Z",
"updated_at": "2022-09-04T14:38:31.044301Z",
"structure_string": "Fe10 O9 F11\n1.0\n15.034761 -0.000000 0.000000\n0.000000 4.679192 0.282081\n-0.000000 0.039223 4.674570\nFe O F\n10 9 11\ndirect\n0.402596 0.011574 0.985456 Fe\n0.597404 0.011574 0.985456 Fe\n0.806096 0.957339 0.012875 Fe\n-0.000000 0.949386 0.990937 Fe\n0.193904 0.957339 0.012875 Fe\n0.500000 0.506606 0.489528 Fe\n0.895573 0.537121 0.509149 Fe\n0.688966 0.511365 0.476564 Fe\n0.104427 0.537121 0.509149 Fe\n0.311034 0.511365 0.476564 Fe\n0.596203 0.308961 0.685597 O\n0.403797 0.308961 0.685597 O\n0.206787 0.688790 0.313503 O\n-0.000000 0.693595 0.319368 O\n0.793213 0.688790 0.313503 O\n0.594072 0.707273 0.285563 O\n0.405928 0.707273 0.285563 O\n0.102372 0.800019 0.816616 O\n0.897627 0.800019 0.816616 O\n0.500000 0.810395 0.783125 F\n0.698991 0.805346 0.798240 F\n0.301009 0.805346 0.798240 F\n0.794537 0.294903 0.712608 F\n-0.000000 0.298155 0.721808 F\n0.205463 0.294903 0.712608 F\n0.500000 0.211327 0.187029 F\n0.897226 0.200624 0.219326 F\n0.701129 0.191946 0.188607 F\n0.298871 0.191946 0.188607 F\n0.102774 0.200624 0.219326 F\n",
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"elements": [
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],
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"volume": 328.69214733959836,
"volume_molar": 6.5981012599524025,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy_above_hull": 2.2732286535833333,
"spacegroup": 6
}
]
}