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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=89",
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"results": [
{
"id": "jvasp-120584",
"created_at": "2022-09-04T14:38:52.723991Z",
"updated_at": "2022-09-04T14:38:52.724027Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.236409 -0.038112 1.903981\n1.240748 5.128240 2.013646\n0.002181 0.097972 7.500519\nLi V O F\n1 6 7 5\ndirect\n0.630345 0.142578 0.363594 Li\n0.277115 0.322668 0.151430 V\n0.658093 0.666032 0.317495 V\n0.016732 0.988765 0.512824 V\n0.331309 0.341065 0.687646 V\n0.673383 0.699623 0.840531 V\n0.023236 0.962774 0.000313 V\n0.310787 0.673284 0.991768 O\n0.229654 0.207988 0.967240 O\n0.629133 0.044067 0.648809 O\n0.379248 0.983363 0.344878 O\n0.932217 0.341374 0.329415 O\n0.758498 0.778591 0.034675 O\n0.045665 0.646019 0.676733 O\n0.588530 0.559204 0.634676 F\n0.393001 0.456097 0.369526 F\n0.924019 0.867645 0.307963 F\n0.083990 0.120656 0.701526 F\n0.698414 0.290239 0.027278 F\n",
"nsites": 19,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.293560473152582,
"density_atomic": 0.09455216718814205,
"volume": 200.94727138504788,
"volume_molar": 6.36911975588778,
"formula_full": "Li1 V6 O7 F5",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
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"spacegroup": 1
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{
"id": "jvasp-111613",
"created_at": "2022-09-04T14:38:52.834760Z",
"updated_at": "2022-09-04T14:38:52.834784Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n3.925982 0.081314 0.418656\n0.644002 6.766243 1.169806\n0.252196 0.117972 6.747718\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.056252 0.043038 0.955443 Hg\n0.792654 0.613828 0.191720 H\n0.957848 0.397959 0.348989 H\n0.275873 0.645832 0.680799 H\n0.215630 0.417475 0.618283 H\n0.037341 0.990226 0.473414 C\n0.028000 0.661511 0.427001 C\n0.969546 0.860372 0.373922 N\n0.085431 0.125256 0.547664 N\n0.928661 0.549366 0.309057 N\n0.178795 0.569196 0.590298 N\n0.591485 0.287310 0.021749 Cl\n0.515996 0.786284 0.906934 Cl\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 3.322841739675972,
"density_atomic": 0.07315963343635883,
"volume": 177.69361858966434,
"volume_molar": 8.231507563851626,
"formula_full": "Hg1 H4 C2 N4 Cl2",
"formula_reduced": "HgH4C2(N2Cl)2",
"formula_anonymous": "AB2C2D4E4",
"energy_above_hull": 3.9071135180769234,
"spacegroup": 1
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{
"id": "jvasp-120521",
"created_at": "2022-09-04T14:38:52.967993Z",
"updated_at": "2022-09-04T14:38:52.968022Z",
"structure_string": "La1 Mo6 Se4 S4\n1.0\n6.685316 -0.016871 -0.113950\n-0.029655 6.687033 -0.050040\n-0.023061 -0.021799 6.750772\nLa Mo Se S\n1 6 4 4\ndirect\n0.992145 0.015567 0.998826 La\n0.235696 0.554941 0.577042 Mo\n0.560568 0.418298 0.762358 Mo\n0.418373 0.231634 0.441560 Mo\n0.769392 0.438334 0.421344 Mo\n0.441284 0.575660 0.236016 Mo\n0.585323 0.767781 0.556166 Mo\n0.381701 0.757920 0.878484 Se\n0.241023 0.876258 0.372272 Se\n0.885930 0.626251 0.758795 Se\n0.618339 0.239352 0.118796 Se\n0.243128 0.241871 0.750913 S\n0.760251 0.752333 0.246701 S\n0.740391 0.129200 0.620389 S\n0.126455 0.374599 0.260335 S\n",
"nsites": 15,
"nelements": 4,
"elements": [
"La",
"Mo",
"Se",
"S"
],
"chemical_system": "La-Mo-S-Se",
"density": 6.3757546481738645,
"density_atomic": 0.04970764519857315,
"volume": 301.7644456919591,
"volume_molar": 12.115119788802355,
"formula_full": "La1 Mo6 Se4 S4",
"formula_reduced": "LaMo6(SeS)4",
"formula_anonymous": "AB4C4D6",
"energy_above_hull": 4.158045591111112,
"spacegroup": 1
},
{
"id": "jvasp-122475",
"created_at": "2022-09-04T14:38:53.186482Z",
"updated_at": "2022-09-04T14:38:53.186507Z",
"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.045765 -0.015534 0.114643\n0.071789 7.804254 0.050435\n0.073210 -0.010486 7.886187\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.507566 0.816350 0.334540 Na\n0.511199 0.345909 0.183099 Ca\n0.504116 0.160634 0.653626 Ca\n0.479771 0.653803 0.827007 Ca\n0.996841 0.493908 0.501405 Mg\n0.006703 0.010816 0.000879 Fe\n0.951684 0.637359 0.136866 Si\n0.067394 0.143156 0.362805 Si\n0.928110 0.361390 0.853525 Si\n0.052176 0.859421 0.642192 Si\n0.819898 0.825860 0.091785 O\n0.231701 0.309095 0.429765 O\n0.775346 0.187332 0.930222 O\n0.190419 0.674541 0.606029 O\n0.210061 0.933957 0.810535 O\n0.766673 0.410158 0.683721 O\n0.750478 0.161228 0.368975 O\n0.801206 0.568850 0.309123 O\n0.734816 0.868302 0.663432 O\n0.245146 0.350941 0.840621 O\n0.174928 0.984983 0.486472 O\n0.270302 0.623894 0.121177 O\n0.207363 0.106028 0.173323 O\n0.816118 0.512080 0.988885 O\n",
"nsites": 24,
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"elements": [
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"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.9933700928486573,
"density_atomic": 0.07729680347211793,
"volume": 310.49149411019494,
"volume_molar": 7.790931176309603,
"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy_above_hull": 2.368621175416666,
"spacegroup": 1
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{
"id": "jvasp-118535",
"created_at": "2022-09-04T14:38:53.192053Z",
"updated_at": "2022-09-04T14:38:53.192085Z",
"structure_string": "Hf1 O3\n1.0\n4.455251 1.560774 0.287861\n0.222439 -3.050018 0.045667\n-1.525584 -1.582661 -3.073204\nHf O\n1 3\ndirect\n0.063604 0.778345 0.069334 Hf\n0.460307 0.406767 0.186148 O\n0.051628 0.074547 0.467767 O\n0.679592 0.299331 0.686509 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 9.040692607276139,
"density_atomic": 0.09615392495984004,
"volume": 41.59996590540275,
"volume_molar": 6.263021257338405,
"formula_full": "Hf1 O3",
"formula_reduced": "HfO3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.5581358750000005,
"spacegroup": 1
},
{
"id": "jvasp-117520",
"created_at": "2022-09-04T14:38:53.245083Z",
"updated_at": "2022-09-04T14:38:53.245112Z",
"structure_string": "B1 Te3\n1.0\n5.858064 0.584246 1.185040\n0.136242 -3.354093 0.534798\n-0.596945 -0.019688 -5.805501\nB Te\n1 3\ndirect\n0.985102 -0.083071 0.053294 B\n0.602118 0.851607 0.066689 Te\n0.284440 0.030112 0.399878 Te\n-0.046302 0.345673 0.787241 Te\n",
"nsites": 4,
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"elements": [
"B",
"Te"
],
"chemical_system": "B-Te",
"density": 5.834170847745403,
"density_atomic": 0.03570448800989097,
"volume": 112.03073403242493,
"volume_molar": 16.866621244734635,
"formula_full": "B1 Te3",
"formula_reduced": "BTe3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.867523970833333,
"spacegroup": 1
},
{
"id": "jvasp-120029",
"created_at": "2022-09-04T14:38:53.357120Z",
"updated_at": "2022-09-04T14:38:53.357151Z",
"structure_string": "Sr1 H1 Br3\n1.0\n4.512546 -0.041097 0.008450\n-0.405809 5.916494 0.138865\n-1.725729 -2.277773 5.914413\nSr H Br\n1 1 3\ndirect\n0.646481 0.209645 0.082689 Sr\n0.887643 0.803458 0.805642 H\n0.701319 0.686211 0.016345 Br\n0.283158 0.336630 0.400823 Br\n0.988131 0.974766 0.691994 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"H",
"Br"
],
"chemical_system": "Br-H-Sr",
"density": 3.4217843802948686,
"density_atomic": 0.03137977547846635,
"volume": 159.33829747861438,
"volume_molar": 19.19115311749938,
"formula_full": "Sr1 H1 Br3",
"formula_reduced": "SrHBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.1076477249999999,
"spacegroup": 1
},
{
"id": "jvasp-120753",
"created_at": "2022-09-04T14:38:53.454358Z",
"updated_at": "2022-09-04T14:38:53.454384Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n5.188420 -0.133420 -0.005278\n-0.088036 5.829343 1.064005\n-0.210273 -0.199756 7.722181\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.587510 0.891929 0.810841 Li\n0.912302 0.607707 0.687911 Li\n0.083247 0.373509 0.310170 Li\n0.415076 0.122344 0.190833 Li\n0.084390 0.087542 0.672925 Mn\n0.422458 0.420588 0.830127 Fe\n0.892636 0.884038 0.314166 Fe\n0.603838 0.600518 0.178359 Fe\n0.098354 0.738787 -0.002355 B\n0.588838 0.258429 0.499826 B\n0.398636 0.757477 0.499387 B\n0.914097 0.248049 0.003442 B\n0.052281 0.137488 0.143822 O\n0.363540 0.726887 0.983281 O\n0.946117 0.836325 0.859976 O\n0.038983 0.342613 0.849044 O\n0.134018 0.774632 0.512562 O\n0.547586 0.661478 0.640215 O\n0.516520 0.853080 0.343273 O\n0.471200 0.165954 0.658241 O\n0.442255 0.356773 0.358428 O\n0.851584 0.243922 0.485168 O\n0.984649 0.638436 0.154220 O\n0.649882 0.271477 0.016143 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.4363650541740918,
"density_atomic": 0.10230470347731911,
"volume": 234.59331960549386,
"volume_molar": 5.886474966749798,
"formula_full": "Li4 Mn1 Fe3 B4 O12",
"formula_reduced": "Li4MnFe3(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy_above_hull": 3.322998169779693,
"spacegroup": 1
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{
"id": "jvasp-119719",
"created_at": "2022-09-04T14:38:53.614407Z",
"updated_at": "2022-09-04T14:38:53.614424Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.963404 -0.006880 0.019671\n0.070327 5.402446 0.067525\n0.001736 0.014903 6.176528\nLi Fe Si O\n3 2 2 8\ndirect\n0.511202 0.663008 0.252256 Li\n0.506998 0.668030 0.751249 Li\n-0.000846 0.331930 0.748808 Li\n0.008724 0.827671 0.007778 Fe\n0.499411 0.174662 0.490352 Fe\n0.492282 0.167431 0.995357 Si\n0.004771 0.836160 0.505105 Si\n0.614606 0.877682 0.999458 O\n0.163795 0.148813 0.980843 O\n0.579736 0.316506 0.212860 O\n0.121400 0.705235 0.285180 O\n0.116777 0.119705 0.520051 O\n0.670262 0.839113 0.501312 O\n0.102935 0.677728 0.725665 O\n0.602033 0.315390 0.774190 O\n",
"nsites": 15,
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"elements": [
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"Si",
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],
"chemical_system": "Fe-Li-O-Si",
"density": 3.175117882015908,
"density_atomic": 0.09056960555840429,
"volume": 165.6184755086205,
"volume_molar": 6.649185146463502,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-120203",
"created_at": "2022-09-04T14:38:53.778081Z",
"updated_at": "2022-09-04T14:38:53.778117Z",
"structure_string": "Ge1 O3\n1.0\n3.195559 0.112401 -0.332194\n-1.682748 -4.221947 0.017373\n0.848402 -1.213621 -4.131256\nGe O\n1 3\ndirect\n0.014996 0.001673 0.013616 Ge\n0.991350 0.432319 0.463026 O\n0.801672 0.362158 0.826492 O\n-0.097040 0.091019 0.428537 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.7686071657982048,
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"volume": 53.1560959291109,
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"formula_full": "Ge1 O3",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-120232",
"created_at": "2022-09-04T14:38:53.840691Z",
"updated_at": "2022-09-04T14:38:53.840714Z",
"structure_string": "H1 S2\n1.0\n4.604299 -1.260691 -0.767656\n1.534327 -3.859660 -0.912506\n0.509931 -1.287157 -3.796462\nH S\n1 2\ndirect\n0.988874 0.101653 0.836799 H\n0.508336 0.205056 0.555153 S\n0.813160 0.888639 0.995942 S\n",
"nsites": 3,
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"elements": [
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"volume": 55.30737328026932,
"volume_molar": 11.102292898654825,
"formula_full": "H1 S2",
"formula_reduced": "HS2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.92516,
"spacegroup": 1
},
{
"id": "jvasp-121126",
"created_at": "2022-09-04T14:38:53.884594Z",
"updated_at": "2022-09-04T14:38:53.884631Z",
"structure_string": "I2 F1\n1.0\n4.074892 0.260078 -0.809527\n-0.531258 -5.778452 1.120125\n1.539402 -1.364449 -4.088328\nI F\n2 1\ndirect\n0.070643 0.962576 0.522308 I\n0.206276 0.484267 0.456649 I\n0.082218 0.969155 0.016870 F\n",
"nsites": 3,
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"elements": [
"I",
"F"
],
"chemical_system": "F-I",
"density": 4.7891812015586215,
"density_atomic": 0.031715924130848866,
"volume": 94.58970792158047,
"volume_molar": 18.98775118503482,
"formula_full": "I2 F1",
"formula_reduced": "I2F",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0125099999999999,
"spacegroup": 1
}
]
}