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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-elements&page=416",
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"results": [
{
"id": "jvasp-48971",
"created_at": "2022-09-04T14:35:41.427923Z",
"updated_at": "2022-09-04T14:35:41.427947Z",
"structure_string": "Li4 Mn1 O2 F3\n1.0\n3.879225 0.003388 0.000560\n1.935556 4.645786 0.032704\n1.938572 0.260521 4.857501\nLi Mn O F\n4 1 2 3\ndirect\n0.190593 0.200438 0.413669 Li\n0.606656 0.601625 0.180368 Li\n0.416931 0.387088 0.774359 Li\n0.801178 0.771246 0.621704 Li\n0.986007 0.030288 0.993008 Mn\n0.496507 0.996758 0.005545 O\n0.901439 0.380261 0.812161 O\n0.687369 0.213912 0.406644 F\n0.074158 0.632258 0.214733 F\n0.301127 0.795068 0.597975 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.2593952428894006,
"density_atomic": 0.11432142105807926,
"volume": 87.4726705410673,
"volume_molar": 5.2677273465141266,
"formula_full": "Li4 Mn1 O2 F3",
"formula_reduced": "Li4MnO2F3",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 1.1049075088879308,
"spacegroup": 8
},
{
"id": "jvasp-90524",
"created_at": "2022-09-04T14:35:45.278185Z",
"updated_at": "2022-09-04T14:35:45.278210Z",
"structure_string": "Li3 Mn1 O1 F4\n1.0\n-3.597187 0.000171 -0.000327\n-1.798305 5.067712 0.072409\n-1.798098 -0.072319 -5.064633\nLi Mn O F\n3 1 1 4\ndirect\n0.785615 0.579386 0.849406 Li\n0.436079 0.749065 0.378797 Li\n0.599463 0.252882 0.548230 Li\n0.981038 0.025900 0.012083 Mn\n0.528294 0.945922 -0.002470 O\n0.868873 0.890120 0.372165 F\n0.698402 0.405785 0.197429 F\n0.333209 0.610130 0.723483 F\n0.058081 0.206982 0.676881 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"Mn",
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.0179321980343503,
"density_atomic": 0.09750566675282991,
"volume": 92.30232764639592,
"volume_molar": 6.176195661802621,
"formula_full": "Li3 Mn1 O1 F4",
"formula_reduced": "Li3MnOF4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.7653424301532568,
"spacegroup": 8
},
{
"id": "jvasp-48166",
"created_at": "2022-09-04T14:35:41.426912Z",
"updated_at": "2022-09-04T14:35:41.426938Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n-0.012728 4.475342 4.475342\n4.456801 0.034823 4.426557\n4.456801 4.426557 0.034823\nLi Mn O F\n1 5 3 5\ndirect\n0.647271 0.608413 0.608413 Li\n0.992844 0.968586 0.968586 Mn\n0.219279 0.288791 0.288791 Mn\n0.638905 0.133490 0.613532 Mn\n0.638905 0.613532 0.133490 Mn\n0.129438 0.625421 0.625421 Mn\n0.383787 0.399813 0.399813 O\n0.847087 0.387689 0.387689 O\n0.860968 0.848932 0.848932 O\n0.387029 0.871674 0.392168 F\n0.387029 0.392168 0.871674 F\n0.865684 0.378381 0.863904 F\n0.865684 0.863904 0.378381 F\n0.386090 0.869203 0.869203 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.018997665859671,
"density_atomic": 0.07979850817941948,
"volume": 175.44187628824224,
"volume_molar": 7.5466833871878665,
"formula_full": "Li1 Mn5 O3 F5",
"formula_reduced": "LiMn5O3F5",
"formula_anonymous": "AB3C5D5",
"energy_above_hull": 2.360775579956897,
"spacegroup": 8
},
{
"id": "jvasp-48324",
"created_at": "2022-09-04T14:36:02.044531Z",
"updated_at": "2022-09-04T14:36:02.044553Z",
"structure_string": "Li4 Mn7 O2 F14\n1.0\n0.000000 -4.492220 -4.492220\n-4.294634 -0.199834 -4.292386\n8.965707 4.468017 -4.468017\nLi Mn O F\n4 7 2 14\ndirect\n0.634722 0.730557 0.100697 Li\n0.973617 0.052764 0.015518 Li\n0.151383 0.697236 0.609483 Li\n0.490278 0.019444 0.524304 Li\n0.562500 0.375001 0.812501 Mn\n0.847892 0.304215 0.546912 Mn\n0.562500 0.875001 0.812501 Mn\n0.062500 0.375001 0.812501 Mn\n0.562500 0.375000 0.312500 Mn\n0.277107 0.445786 0.078088 Mn\n0.062500 0.375000 0.312500 Mn\n0.424495 0.151008 0.721860 O\n0.700504 0.598993 0.903141 O\n0.194647 0.139876 0.439081 F\n0.169172 0.661657 0.948894 F\n0.955828 0.088344 0.676107 F\n0.939133 0.596085 0.669632 F\n0.464782 0.596085 0.669632 F\n0.665479 0.139876 0.439081 F\n0.930353 0.610125 0.185919 F\n0.198841 0.602318 0.426008 F\n0.426588 0.146827 0.184515 F\n0.698412 0.603174 0.440486 F\n0.459521 0.610125 0.185919 F\n0.185867 0.153916 0.955369 F\n0.926158 0.147682 0.198992 F\n0.660218 0.153916 0.955369 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.497597459501257,
"density_atomic": 0.08006423230097144,
"volume": 337.2292373766057,
"volume_molar": 7.521636799516195,
"formula_full": "Li4 Mn7 O2 F14",
"formula_reduced": "Li4Mn7(OF7)2",
"formula_anonymous": "A2B4C7D14",
"energy_above_hull": 1.5816082090613028,
"spacegroup": 12
},
{
"id": "jvasp-117443",
"created_at": "2022-09-04T14:38:26.599744Z",
"updated_at": "2022-09-04T14:38:26.599768Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.075330 -0.003771 -2.655104\n-1.580527 4.916602 -2.754606\n0.003095 -0.019115 5.982829\nLi Mn O F\n5 3 5 3\ndirect\n0.877733 0.122581 0.247005 Li\n0.864431 0.131377 0.741249 Li\n0.854108 0.603973 0.725653 Li\n0.388011 0.135827 0.271093 Li\n0.377976 0.613570 0.740670 Li\n0.860718 0.611990 0.220394 Mn\n0.375381 0.626525 0.251268 Mn\n0.383259 0.133317 0.749259 Mn\n0.607546 0.386530 0.227355 O\n0.122787 0.405310 0.249621 O\n0.631315 0.850339 0.258375 O\n0.616626 0.368637 0.739742 O\n0.144628 0.868004 0.284707 O\n0.659110 0.878301 0.790023 F\n0.145066 0.891105 0.791647 F\n0.091293 0.372603 0.711931 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.7515512474133175,
"density_atomic": 0.1074192358771801,
"volume": 148.9491139025967,
"volume_molar": 5.606203312491939,
"formula_full": "Li5 Mn3 O5 F3",
"formula_reduced": "Li5Mn3O5F3",
"formula_anonymous": "A3B3C5D5",
"energy_above_hull": 2.0246906294773703,
"spacegroup": 1
},
{
"id": "jvasp-117397",
"created_at": "2022-09-04T14:38:26.466608Z",
"updated_at": "2022-09-04T14:38:26.466623Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n5.117299 -0.024434 -0.969565\n-2.341510 5.483746 -1.045428\n0.087955 0.004795 10.312150\nLi Mn O F\n8 4 4 12\ndirect\n0.250000 0.375001 0.250000 Li\n0.250002 0.875000 0.250000 Li\n0.750000 0.625003 0.750001 Li\n0.750000 0.125003 0.750000 Li\n0.311639 0.801001 0.862534 Li\n0.311638 0.301000 0.862534 Li\n0.188363 0.449002 0.637466 Li\n0.188362 0.949002 0.637466 Li\n0.856400 0.550809 0.377855 Mn\n0.643603 0.699193 0.122146 Mn\n0.856402 0.050811 0.377855 Mn\n0.643600 0.199190 0.122146 Mn\n0.574652 0.732222 0.299462 O\n0.574651 0.232219 0.299460 O\n0.925352 0.017783 0.200541 O\n0.925351 0.517781 0.200539 O\n0.443619 0.790130 0.699028 F\n0.443619 0.290129 0.699028 F\n0.056384 0.459873 0.800973 F\n0.056383 0.959873 0.800973 F\n0.849780 0.586379 0.560089 F\n0.849781 0.086379 0.560088 F\n0.650223 0.663624 0.939912 F\n0.650222 0.163623 0.939913 F\n0.338110 0.376883 0.068696 F\n0.338111 0.876884 0.068696 F\n0.161891 0.373118 0.431304 F\n0.161892 0.873119 0.431305 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.256029051447376,
"density_atomic": 0.09678679350863861,
"volume": 289.29566715629323,
"volume_molar": 6.222068674547525,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.8597359412684729,
"spacegroup": 2
},
{
"id": "jvasp-48619",
"created_at": "2022-09-04T14:37:02.178123Z",
"updated_at": "2022-09-04T14:37:02.178141Z",
"structure_string": "Li3 Mn3 O1 F7\n1.0\n-0.121244 4.300225 4.300225\n4.300225 -0.121244 4.300225\n4.300225 4.300225 -0.121244\nLi Mn O F\n3 3 1 7\ndirect\n0.999230 0.999230 0.999230 Li\n0.257942 0.257942 0.257942 Li\n0.622501 0.622501 0.622501 Li\n0.613909 0.133007 0.613909 Mn\n0.613909 0.613909 0.133007 Mn\n0.133007 0.613909 0.613909 Mn\n0.386402 0.386402 0.386402 O\n0.865260 0.385726 0.385726 F\n0.385726 0.865260 0.385726 F\n0.385726 0.385726 0.865260 F\n0.866025 0.866025 0.388065 F\n0.866025 0.388065 0.866025 F\n0.866263 0.866263 0.866263 F\n0.388065 0.866025 0.866025 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.352120254745011,
"density_atomic": 0.08445778363985024,
"volume": 165.76328902614364,
"volume_molar": 7.130356138257145,
"formula_full": "Li3 Mn3 O1 F7",
"formula_reduced": "Li3Mn3OF7",
"formula_anonymous": "AB3C3D7",
"energy_above_hull": 1.248245514402709,
"spacegroup": 160
},
{
"id": "jvasp-48594",
"created_at": "2022-09-04T14:36:59.038680Z",
"updated_at": "2022-09-04T14:36:59.038702Z",
"structure_string": "Li5 Mn1 O1 F5\n1.0\n3.223243 -0.000060 0.000051\n-1.611673 2.791500 -0.000000\n0.000184 0.000106 14.643029\nLi Mn O F\n5 1 1 5\ndirect\n0.333387 0.666744 0.338543 Li\n0.333362 0.666732 0.657778 Li\n0.666664 0.333382 0.178831 Li\n0.666713 0.333408 0.498187 Li\n0.666607 0.333355 0.818785 Li\n0.333230 0.666666 0.991820 Mn\n0.666583 0.333343 0.952937 O\n0.333402 0.666752 0.465728 F\n0.333348 0.666725 0.146933 F\n0.333301 0.666702 0.785066 F\n0.666710 0.333406 0.306040 F\n0.666691 0.333397 0.625353 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.5287022314936096,
"density_atomic": 0.09108027030377297,
"volume": 131.7519146570089,
"volume_molar": 6.611904795533457,
"formula_full": "Li5 Mn1 O1 F5",
"formula_reduced": "Li5MnOF5",
"formula_anonymous": "ABC5D5",
"energy_above_hull": 0.7221151794899423,
"spacegroup": 156
},
{
"id": "jvasp-48616",
"created_at": "2022-09-04T14:37:06.225035Z",
"updated_at": "2022-09-04T14:37:06.225059Z",
"structure_string": "Li6 Mn2 O4 F2\n1.0\n5.316865 0.070271 -0.007714\n0.630224 5.338915 -0.071864\n0.413627 2.506433 5.089652\nLi Mn O F\n6 2 4 2\ndirect\n0.888835 0.226605 0.388693 Li\n0.840463 0.823349 0.988083 Li\n0.589036 0.956884 0.310175 Li\n0.410963 0.043116 0.689826 Li\n0.159536 0.176651 0.011918 Li\n0.111164 0.773394 0.611308 Li\n0.648747 0.514417 0.703863 Mn\n0.351252 0.485583 0.296139 Mn\n0.747572 0.881647 0.649084 O\n0.701630 0.582453 0.311950 O\n0.298369 0.417547 0.688052 O\n0.252427 0.118353 0.350917 O\n0.801797 0.170521 0.042233 F\n0.198202 0.829479 0.957768 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.89904301046899,
"density_atomic": 0.09641117428333293,
"volume": 145.21138347362967,
"volume_molar": 6.246309937375254,
"formula_full": "Li6 Mn2 O4 F2",
"formula_reduced": "Li3MnO2F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.4944706462684727,
"spacegroup": 2
},
{
"id": "jvasp-48604",
"created_at": "2022-09-04T14:36:59.209688Z",
"updated_at": "2022-09-04T14:36:59.209708Z",
"structure_string": "Li1 Mn5 O5 F1\n1.0\n1.609128 -2.787092 -0.000000\n1.609128 2.787092 0.000000\n0.000000 0.000000 15.837886\nLi Mn O F\n1 5 5 1\ndirect\n0.666667 0.333334 0.167288 Li\n0.333334 0.666667 0.636499 Mn\n0.333334 0.666667 0.003719 Mn\n0.333334 0.666667 0.345577 Mn\n0.666667 0.333334 0.521314 Mn\n0.666667 0.333334 0.820395 Mn\n0.333334 0.666667 0.520794 O\n0.333334 0.666667 0.874066 O\n0.666667 0.333334 0.696447 O\n0.666667 0.333334 0.048966 O\n0.666667 0.333334 0.391256 O\n0.333334 0.666667 0.210650 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.449171640092693,
"density_atomic": 0.08447187634140685,
"volume": 142.05911505386769,
"volume_molar": 7.129166559128552,
"formula_full": "Li1 Mn5 O5 F1",
"formula_reduced": "LiMn5O5F",
"formula_anonymous": "ABC5D5",
"energy_above_hull": 3.3173928324497126,
"spacegroup": 156
},
{
"id": "jvasp-43130",
"created_at": "2022-09-04T14:37:03.080026Z",
"updated_at": "2022-09-04T14:37:03.080053Z",
"structure_string": "Li4 Mn2 Ni4 O12\n1.0\n4.927291 0.075966 0.000000\n-2.410466 4.298095 0.000000\n0.000000 -0.000000 9.760346\nLi Mn Ni O\n4 2 4 12\ndirect\n0.138259 0.638260 0.750000 Li\n0.361740 0.861742 0.250000 Li\n0.638260 0.138260 0.750000 Li\n0.861741 0.361742 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500000 Mn\n0.163742 0.836259 0.500000 Ni\n0.336258 0.663743 0.000000 Ni\n0.663742 0.336259 0.000000 Ni\n0.836258 0.163743 0.500000 Ni\n0.518672 0.181475 0.393788 O\n0.825129 0.825131 0.401245 O\n0.318526 0.981329 0.893788 O\n0.674871 0.674872 0.901245 O\n0.325129 0.325130 0.098756 O\n0.018672 0.681475 0.106212 O\n0.481328 0.818527 0.606213 O\n0.181474 0.518673 0.393788 O\n0.981328 0.318527 0.893788 O\n0.818526 0.481329 0.606213 O\n0.174871 0.174871 0.598756 O\n0.681474 0.018673 0.106212 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.495238219811724,
"density_atomic": 0.10551988178120518,
"volume": 208.49151485609949,
"volume_molar": 5.707114771495738,
"formula_full": "Li4 Mn2 Ni4 O12",
"formula_reduced": "Li2Mn(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.3060339128526643,
"spacegroup": 64
},
{
"id": "jvasp-44427",
"created_at": "2022-09-04T14:38:01.762264Z",
"updated_at": "2022-09-04T14:38:01.762284Z",
"structure_string": "Li4 Mn6 Ni2 O16\n1.0\n2.849265 -4.935071 -0.000000\n2.849265 4.935071 0.000000\n-0.000000 -0.000000 9.432695\nLi Mn Ni O\n4 6 2 16\ndirect\n0.333332 0.666666 0.105457 Li\n0.000000 0.000000 0.001808 Li\n0.000000 0.000000 0.501808 Li\n0.666666 0.333332 0.605457 Li\n0.831362 0.168637 0.285731 Mn\n0.337276 0.168637 0.285731 Mn\n0.831361 0.662723 0.285731 Mn\n0.168637 0.831362 0.785731 Mn\n0.168637 0.337276 0.785731 Mn\n0.662723 0.831361 0.785731 Mn\n0.333332 0.666666 0.509888 Ni\n0.666666 0.333332 0.009887 Ni\n0.318829 0.159415 0.896025 O\n0.840584 0.159414 0.896025 O\n0.666666 0.333332 0.393204 O\n0.517187 0.482811 0.168067 O\n0.517187 0.034375 0.168067 O\n0.681170 0.840584 0.396025 O\n0.482811 0.965623 0.668067 O\n0.034375 0.517187 0.668067 O\n0.159414 0.840584 0.396025 O\n0.000000 0.000000 0.186249 O\n0.000000 0.000000 0.686249 O\n0.333332 0.666666 0.893204 O\n0.965623 0.482811 0.168067 O\n0.159415 0.318829 0.396025 O\n0.482811 0.517187 0.668067 O\n0.840584 0.681170 0.896025 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.57443495300479,
"density_atomic": 0.105551885388891,
"volume": 265.27238141543336,
"volume_molar": 5.705384359371957,
"formula_full": "Li4 Mn6 Ni2 O16",
"formula_reduced": "Li2Mn3NiO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.906725151724138,
"spacegroup": 186
}
]
}