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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=4436",
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"results": [
{
"id": "jvasp-48201",
"created_at": "2022-09-04T14:37:58.607720Z",
"updated_at": "2022-09-04T14:37:58.607751Z",
"structure_string": "Li3 Ni2 C4 O12\n1.0\n5.136547 0.073151 -0.006383\n-2.476089 5.419020 0.014749\n-0.041654 -0.039955 7.803893\nLi Ni C O\n3 2 4 12\ndirect\n0.291472 0.685407 0.060654 Li\n0.708485 0.321303 0.927430 Li\n0.800490 0.188844 0.446653 Li\n0.994334 0.999090 0.004664 Ni\n0.497250 0.508105 0.498687 Ni\n0.759532 0.891993 0.738949 C\n0.240820 0.386622 0.763240 C\n0.747107 0.604404 0.231221 C\n0.255781 0.110016 0.265899 C\n0.499751 0.404284 0.750328 O\n0.000274 0.103879 0.246988 O\n0.118174 0.361177 0.911588 O\n0.117149 0.405412 0.623377 O\n0.859044 0.560579 0.367924 O\n0.648356 0.862258 0.591037 O\n0.009678 0.897846 0.772178 O\n0.499356 0.611633 0.246143 O\n0.393528 0.156619 0.404890 O\n0.637255 0.934026 0.877075 O\n0.873425 0.635148 0.083934 O\n0.357790 0.061603 0.122364 O\n",
"nsites": 21,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-Ni-O",
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"density_atomic": 0.09604997877318439,
"volume": 218.63617533523978,
"volume_molar": 6.269799157604068,
"formula_full": "Li3 Ni2 C4 O12",
"formula_reduced": "Li3Ni2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 3.3829008,
"spacegroup": 1
},
{
"id": "jvasp-91424",
"created_at": "2022-09-04T14:36:02.362516Z",
"updated_at": "2022-09-04T14:36:02.362541Z",
"structure_string": "Ca12 Nb16 O48 F8\n1.0\n10.562804 -0.000000 -0.000000\n0.000000 10.562804 -0.000000\n-0.000000 -0.000000 10.562804\nCa Nb O F\n12 16 48 8\ndirect\n0.875000 0.864650 0.614651 Ca\n0.385349 0.375000 0.635349 Ca\n0.135349 0.114651 0.625000 Ca\n0.114651 0.625000 0.135349 Ca\n0.625000 0.135349 0.114651 Ca\n0.364651 0.885349 0.125000 Ca\n0.614651 0.875000 0.864650 Ca\n0.375000 0.635349 0.385349 Ca\n0.864650 0.614651 0.875000 Ca\n0.635349 0.385349 0.375000 Ca\n0.885349 0.125000 0.364651 Ca\n0.125000 0.364651 0.885349 Ca\n0.125000 0.623592 0.626408 Nb\n0.125000 0.125000 0.125000 Nb\n0.625000 0.876407 0.373592 Nb\n0.376408 0.126408 0.375000 Nb\n0.623592 0.626408 0.125000 Nb\n0.625000 0.375000 0.875000 Nb\n0.123592 0.873592 0.875000 Nb\n0.876407 0.373592 0.625000 Nb\n0.375000 0.875000 0.625000 Nb\n0.375000 0.376408 0.126408 Nb\n0.626408 0.125000 0.623592 Nb\n0.875000 0.625000 0.375000 Nb\n0.373592 0.625000 0.876407 Nb\n0.873592 0.875000 0.123592 Nb\n0.875000 0.123592 0.873592 Nb\n0.126408 0.375000 0.376408 Nb\n0.489535 0.491667 0.811803 O\n0.258333 0.739535 0.561803 O\n0.561803 0.258333 0.739535 O\n0.188196 0.989535 0.008333 O\n0.244559 0.747753 0.948749 O\n0.744559 0.752246 0.051250 O\n0.752246 0.051250 0.744559 O\n0.239535 0.938196 0.741667 O\n0.997753 0.994559 0.801250 O\n0.198749 0.497753 0.505440 O\n0.448749 0.255440 0.252247 O\n0.551250 0.755440 0.247753 O\n0.755440 0.247753 0.551250 O\n0.010465 0.508333 0.311804 O\n0.948749 0.244559 0.747753 O\n0.260465 0.061804 0.241667 O\n0.747753 0.948749 0.244559 O\n0.510465 0.991667 0.688196 O\n0.508333 0.311804 0.010465 O\n0.811803 0.489535 0.491667 O\n0.008333 0.188196 0.989535 O\n0.698749 0.002247 0.494559 O\n0.760465 0.438196 0.758332 O\n0.438196 0.758332 0.760465 O\n0.688196 0.510465 0.991667 O\n0.247753 0.551250 0.755440 O\n0.002247 0.494559 0.698749 O\n0.311804 0.010465 0.508333 O\n0.491667 0.811803 0.489535 O\n0.252247 0.448749 0.255440 O\n0.061804 0.241667 0.260465 O\n0.989535 0.008333 0.188196 O\n0.051250 0.744559 0.752246 O\n0.505440 0.198749 0.497753 O\n0.991667 0.688196 0.510465 O\n0.741667 0.239535 0.938196 O\n0.494559 0.698749 0.002247 O\n0.739535 0.561803 0.258333 O\n0.502246 0.005440 0.301250 O\n0.938196 0.741667 0.239535 O\n0.005440 0.301250 0.502246 O\n0.301250 0.502246 0.005440 O\n0.758332 0.760465 0.438196 O\n0.255440 0.252247 0.448749 O\n0.801250 0.997753 0.994559 O\n0.497753 0.505440 0.198749 O\n0.994559 0.801250 0.997753 O\n0.241667 0.260465 0.061804 O\n0.239243 0.260756 0.739243 F\n0.510756 0.989243 0.010757 F\n0.010757 0.510756 0.989243 F\n0.489243 0.489243 0.489243 F\n0.260756 0.739243 0.239243 F\n0.739243 0.239243 0.260756 F\n0.989243 0.010757 0.510756 F\n0.760756 0.760756 0.760756 F\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Nb",
"O",
"F"
],
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"density": 4.06834580425725,
"density_atomic": 0.07127572152219276,
"volume": 1178.5219175065852,
"volume_molar": 8.44907723329734,
"formula_full": "Ca12 Nb16 O48 F8",
"formula_reduced": "Ca3Nb4(O6F)2",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.826801496428572,
"spacegroup": 212
},
{
"id": "jvasp-42515",
"created_at": "2022-09-04T14:37:56.569850Z",
"updated_at": "2022-09-04T14:37:56.569874Z",
"structure_string": "Li4 Fe2 Cu3 O10\n1.0\n5.017789 0.090060 0.077077\n-1.471491 5.002118 -0.132845\n-1.657772 -2.289933 6.970876\nLi Fe Cu O\n4 2 3 10\ndirect\n0.221463 0.914487 0.401406 Li\n0.395077 0.291279 0.773106 Li\n0.604924 0.708723 0.226896 Li\n0.778539 0.085515 0.598596 Li\n0.094897 0.680133 0.686078 Fe\n0.905105 0.319868 0.313924 Fe\n0.000000 0.500000 0.000000 Cu\n0.693197 0.876762 0.892088 Cu\n0.306804 0.123239 0.107914 Cu\n0.878894 0.674524 0.458041 O\n0.566382 0.102161 0.331377 O\n0.793492 0.475622 0.755539 O\n0.206510 0.524379 0.244462 O\n0.056468 0.021706 0.834417 O\n0.121108 0.325478 0.541961 O\n0.334216 0.660720 0.917073 O\n0.665786 0.339282 0.082928 O\n0.433620 0.897840 0.668625 O\n0.943533 0.978296 0.165585 O\n",
"nsites": 19,
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"elements": [
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"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.642841987326604,
"density_atomic": 0.10839671235086171,
"volume": 175.28206887401006,
"volume_molar": 5.555648902438439,
"formula_full": "Li4 Fe2 Cu3 O10",
"formula_reduced": "Li4Fe2Cu3O10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 2.081422492105263,
"spacegroup": 2
},
{
"id": "jvasp-22926",
"created_at": "2022-09-04T14:37:31.177542Z",
"updated_at": "2022-09-04T14:37:31.177561Z",
"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n4.173042 0.000000 -0.000000\n-2.086522 9.057908 -0.000000\n-0.000000 -0.000000 26.737411\nTb Ba Cd S\n4 8 6 20\ndirect\n0.079663 0.159326 0.253563 Tb\n0.496102 0.992203 0.499429 Tb\n0.920337 0.840675 0.753563 Tb\n0.503898 0.007797 0.999429 Tb\n0.160763 0.321527 0.390919 Ba\n0.839237 0.678474 0.890919 Ba\n0.163104 0.326208 0.110787 Ba\n0.836896 0.673792 0.610787 Ba\n0.575350 0.150701 0.655988 Ba\n0.424650 0.849299 0.155988 Ba\n0.405165 0.810331 0.339547 Ba\n0.594835 0.189669 0.839547 Ba\n0.155494 0.310990 0.543806 Cd\n0.844506 0.689011 0.043807 Cd\n0.162324 0.324647 0.961436 Cd\n0.837676 0.675353 0.461436 Cd\n0.217236 0.434472 0.732592 Cd\n0.782764 0.565528 0.232592 Cd\n0.989685 0.979370 0.070493 S\n0.576725 0.153452 0.321046 S\n0.983426 0.966851 0.432193 S\n0.423275 0.846548 0.821046 S\n0.590859 0.181718 0.184211 S\n0.409141 0.818283 0.684211 S\n0.650339 0.300679 0.488696 S\n0.349661 0.699321 0.988696 S\n0.655264 0.310528 0.018554 S\n0.344736 0.689472 0.518554 S\n0.768582 0.537163 0.768164 S\n0.231418 0.462837 0.268164 S\n0.787523 0.575047 0.376633 S\n0.212477 0.424954 0.876633 S\n0.792679 0.585358 0.131661 S\n0.207321 0.414642 0.631661 S\n0.927637 0.855275 0.247199 S\n0.072363 0.144726 0.747199 S\n0.016574 0.033149 0.932193 S\n0.010315 0.020631 0.570493 S\n",
"nsites": 38,
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"elements": [
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],
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"density": 5.0114199682613245,
"density_atomic": 0.0375996310703309,
"volume": 1010.6482143114703,
"volume_molar": 16.01648896164821,
"formula_full": "Ba8 Tb4 Cd6 S20",
"formula_reduced": "Ba4Tb2Cd3S10",
"formula_anonymous": "A2B3C4D10",
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"spacegroup": 36
},
{
"id": "jvasp-47883",
"created_at": "2022-09-04T14:37:07.251509Z",
"updated_at": "2022-09-04T14:37:07.251538Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n5.027103 0.004413 0.055797\n-0.962576 4.946080 -0.040393\n-2.391293 -2.054540 6.783140\nLi Mn Ni O\n4 2 3 10\ndirect\n0.083748 0.769426 0.591203 Li\n0.697525 0.598619 0.223321 Li\n0.302474 0.401381 0.776680 Li\n0.916252 0.230573 0.408798 Li\n0.297318 0.897989 0.308797 Mn\n0.702681 0.102010 0.691204 Mn\n0.500000 -0.000000 0.000000 Ni\n0.896162 0.697611 0.897531 Ni\n0.103838 0.302389 0.102469 Ni\n0.712270 0.320428 0.948488 O\n0.466530 0.222158 0.225961 O\n0.899728 0.438409 0.668539 O\n0.100271 0.561591 0.331461 O\n0.927309 0.939620 0.150996 O\n0.287729 0.679572 0.051512 O\n0.683485 0.889798 0.449165 O\n0.316515 0.110202 0.550836 O\n0.533469 0.777842 0.774040 O\n0.072691 0.060380 0.849005 O\n",
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"elements": [
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],
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"density": 4.653422602163342,
"density_atomic": 0.11239849926796003,
"volume": 169.04140289901613,
"volume_molar": 5.357848013293406,
"formula_full": "Li4 Mn2 Ni3 O10",
"formula_reduced": "Li4Mn2Ni3O10",
"formula_anonymous": "A2B3C4D10",
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},
{
"id": "jvasp-45799",
"created_at": "2022-09-04T14:38:07.723094Z",
"updated_at": "2022-09-04T14:38:07.723104Z",
"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.047435 0.015166 0.005048\n0.755249 4.925233 0.017227\n2.465704 2.101677 6.941813\nLi Mn Fe O\n4 3 2 10\ndirect\n0.495418 0.772890 0.432311 Li\n0.974558 0.494342 0.510620 Li\n0.496235 0.397231 0.217812 Li\n0.487899 0.201500 0.592244 Li\n0.504559 0.003176 0.000692 Mn\n0.004985 0.313889 0.895724 Mn\n0.006214 0.691539 0.108203 Mn\n-0.002454 0.899536 0.667365 Fe\n0.000736 0.105652 0.302666 Fe\n0.239070 0.147766 0.438442 O\n0.767155 0.215786 0.773697 O\n0.778602 0.450037 0.334599 O\n0.215512 0.534502 0.663437 O\n0.238455 0.968330 0.871711 O\n0.760698 0.876545 0.525269 O\n0.783216 0.641728 0.958846 O\n0.226392 0.354340 0.056910 O\n0.247618 0.777460 0.234061 O\n0.771859 0.049153 0.137351 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn3 Fe2 O10",
"formula_reduced": "Li4Mn3(FeO5)2",
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},
{
"id": "jvasp-116867",
"created_at": "2022-09-04T14:38:45.402311Z",
"updated_at": "2022-09-04T14:38:45.402328Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n4.701397 0.045974 -1.607255\n-1.326590 4.769151 -1.063739\n-0.016558 -0.115861 7.504504\nLi Mn Ni O\n4 2 3 10\ndirect\n0.087736 0.767478 0.591129 Li\n0.691732 0.595891 0.217482 Li\n0.308268 0.404108 0.782516 Li\n0.912264 0.232521 0.408869 Li\n0.295789 0.898048 0.308006 Mn\n0.704210 0.101951 0.691993 Mn\n0.500000 -0.000000 -0.000000 Ni\n0.896937 0.695129 0.896581 Ni\n0.103063 0.304870 0.103417 Ni\n0.712149 0.327065 0.946898 O\n0.464114 0.220161 0.232554 O\n0.898539 0.437939 0.669633 O\n0.101461 0.562060 0.330366 O\n0.913026 0.932913 0.143642 O\n0.287851 0.672934 0.053101 O\n0.687618 0.890872 0.450476 O\n0.312382 0.109127 0.549523 O\n0.535886 0.779837 0.767444 O\n0.086974 0.067085 0.856356 O\n",
"nsites": 19,
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],
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"density": 4.688725293410516,
"density_atomic": 0.11325119842201016,
"volume": 167.76864408268713,
"volume_molar": 5.317507314633068,
"formula_full": "Li4 Mn2 Ni3 O10",
"formula_reduced": "Li4Mn2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 2.465435088566243,
"spacegroup": 2
},
{
"id": "jvasp-111545",
"created_at": "2022-09-04T14:38:41.058447Z",
"updated_at": "2022-09-04T14:38:41.058481Z",
"structure_string": "Mg6 Bi4 N8\n1.0\n7.071286 0.005265 -0.948515\n-7.672763 7.040397 0.000000\n0.011437 0.012464 5.446830\nMg Bi N\n6 4 8\ndirect\n0.220999 0.029801 0.142879 Mg\n0.779003 0.808803 0.357123 Mg\n0.779003 0.970200 0.857122 Mg\n0.220999 0.191198 0.642879 Mg\n0.000000 0.726055 0.750000 Mg\n0.000000 0.273945 0.250000 Mg\n0.645711 0.439147 0.195394 Bi\n0.354292 0.793438 0.304607 Bi\n0.645710 0.206563 0.695394 Bi\n0.354291 0.560853 0.804607 Bi\n0.359970 0.783756 0.884433 N\n0.186999 0.971879 0.532686 N\n0.813004 0.784881 0.967315 N\n0.813003 0.028122 0.467315 N\n0.186998 0.215120 0.032686 N\n0.640032 0.216244 0.115569 N\n0.359970 0.576213 0.384433 N\n0.640032 0.423787 0.615568 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.688521852595415,
"density_atomic": 0.06628474261765564,
"volume": 271.55570481472324,
"volume_molar": 9.085259325418184,
"formula_full": "Mg6 Bi4 N8",
"formula_reduced": "Mg3(BiN2)2",
"formula_anonymous": "A2B3C4",
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"spacegroup": 15
},
{
"id": "jvasp-112397",
"created_at": "2022-09-04T14:38:40.862106Z",
"updated_at": "2022-09-04T14:38:40.862141Z",
"structure_string": "Mn6 Cr4 N8\n1.0\n6.049464 -0.057647 -0.377530\n-3.406327 5.499444 -0.000000\n0.023247 0.014399 5.386984\nMn Cr N\n6 4 8\ndirect\n0.360905 0.086593 0.948682 Mn\n0.639094 0.725686 0.551317 Mn\n0.639094 0.913406 0.051317 Mn\n0.360904 0.274312 0.448682 Mn\n-0.000000 0.675213 0.749999 Mn\n-0.000000 0.324786 0.250000 Mn\n0.684399 0.488591 0.131944 Cr\n0.315599 0.804191 0.368055 Cr\n0.684400 0.195808 0.631944 Cr\n0.315599 0.511408 0.868055 Cr\n0.262511 0.753211 0.021122 N\n0.278963 0.992709 0.608823 N\n0.721035 0.713745 0.891176 N\n0.721035 0.007290 0.391177 N\n0.278964 0.286254 0.108823 N\n0.737487 0.246788 0.978878 N\n0.262512 0.509300 0.521121 N\n0.737487 0.490699 0.478878 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.0529384070953105,
"density_atomic": 0.10099487664816445,
"volume": 178.22686256359862,
"volume_molar": 5.962818075395363,
"formula_full": "Mn6 Cr4 N8",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-112391",
"created_at": "2022-09-04T14:38:40.280241Z",
"updated_at": "2022-09-04T14:38:40.280268Z",
"structure_string": "Ca6 In4 N8\n1.0\n7.001528 -0.000240 0.051077\n-5.426566 6.822328 0.000000\n0.015386 0.012238 5.966839\nCa In N\n6 4 8\ndirect\n0.222755 0.980234 0.052333 Ca\n0.777245 0.757478 0.447668 Ca\n0.777245 0.019767 0.947668 Ca\n0.222756 0.242523 0.552333 Ca\n0.000000 0.613970 0.750000 Ca\n0.000000 0.386030 0.250000 Ca\n0.598802 0.419905 0.117874 In\n0.401198 0.821103 0.382126 In\n0.598803 0.178898 0.617875 In\n0.401198 0.580096 0.882126 In\n0.299049 0.746008 0.035330 N\n0.213919 0.944487 0.507910 N\n0.786082 0.730569 0.992090 N\n0.786081 0.055514 0.492090 N\n0.213919 0.269432 0.007910 N\n0.700952 0.253992 0.964670 N\n0.299049 0.553041 0.535330 N\n0.700952 0.446959 0.464670 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-In-N",
"density": 4.729880361221952,
"density_atomic": 0.06315793765995084,
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"updated_at": "2022-09-04T14:38:35.401560Z",
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