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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=698",
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"results": [
{
"id": "jvasp-120716",
"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
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"formula_full": "Na4 Mn2 P2 H2 O6 F8",
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{
"id": "jvasp-30600",
"created_at": "2022-09-04T14:37:30.166452Z",
"updated_at": "2022-09-04T14:37:30.166472Z",
"structure_string": "Nb4 Re2 O16\n1.0\n5.180123 0.003577 -0.009612\n-0.012678 5.618248 -1.722813\n0.024511 0.024959 10.032286\nNb Re O\n4 2 16\ndirect\n0.758470 0.325289 0.278431 Nb\n0.742517 0.047037 0.719768 Nb\n0.242330 0.675741 0.719946 Nb\n0.258283 0.953991 0.278608 Nb\n0.750764 0.659575 0.999804 Re\n0.250036 0.341454 0.998573 Re\n0.880599 0.594024 0.381994 O\n0.619990 0.212336 0.616084 O\n0.120195 0.407007 0.616385 O\n0.380803 0.788688 0.382291 O\n0.075016 0.924700 0.656266 O\n0.425680 0.266542 0.341830 O\n0.079283 0.672236 0.104415 O\n0.581050 0.433091 0.103330 O\n0.921515 0.328793 0.893961 O\n0.925786 0.076330 0.342110 O\n0.590396 0.902835 0.123808 O\n0.909593 0.777926 0.874720 O\n0.410405 0.098194 0.874568 O\n0.091209 0.223105 0.123657 O\n0.419750 0.567938 0.895047 O\n0.575123 0.734484 0.656549 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.07529188673845473,
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"formula_full": "Nb4 Re2 O16",
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"spacegroup": 15
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{
"id": "jvasp-112186",
"created_at": "2022-09-04T14:38:42.002496Z",
"updated_at": "2022-09-04T14:38:42.002520Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.873808 -0.036839 -0.005423\n0.571751 4.338201 0.466588\n-0.286602 0.066629 17.372259\nCd H C O\n1 20 12 4\ndirect\n0.887098 -0.024559 0.866676 Cd\n0.951130 0.762933 0.541231 H\n0.068803 0.210500 0.614753 H\n0.513046 0.598348 0.022454 H\n0.348889 0.478865 0.196543 H\n0.773513 0.492642 0.163675 H\n0.592738 0.389967 0.334870 H\n0.021426 0.386261 0.303138 H\n0.832349 0.301334 0.474579 H\n0.263095 0.280890 0.443420 H\n0.100441 0.586487 0.061342 H\n0.505453 0.162909 0.586040 H\n0.292104 0.028656 0.119238 H\n0.708783 0.060618 0.083047 H\n0.516875 0.939712 0.259580 H\n0.942390 0.946385 0.226263 H\n0.737133 0.851588 0.400631 H\n0.165170 0.841026 0.368029 H\n0.142276 0.668601 0.681877 H\n0.573581 0.616111 0.652475 H\n0.381201 0.735011 0.509619 H\n0.202784 0.315262 0.968460 C\n0.322910 0.441287 0.040524 C\n0.478740 0.194472 0.104640 C\n0.577911 0.334393 0.177649 C\n0.715533 0.094316 0.244921 C\n0.817548 0.236623 0.317344 C\n0.278628 0.039698 0.598640 C\n0.051380 0.139949 0.457718 C\n0.165953 0.900138 0.526643 C\n0.365493 0.792653 0.667323 C\n0.498983 0.904063 0.740143 C\n0.943635 0.997750 0.385735 C\n0.946319 0.459166 0.926480 O\n0.415348 0.775663 0.806559 O\n0.712375 0.102959 0.736490 O\n0.345767 0.054146 0.951655 O\n",
"nsites": 37,
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"elements": [
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],
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"formula_full": "Cd1 H20 C12 O4",
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{
"id": "jvasp-46799",
"created_at": "2022-09-04T14:38:02.429331Z",
"updated_at": "2022-09-04T14:38:02.429351Z",
"structure_string": "Mn5 Si4 O14\n1.0\n-5.650691 0.000951 -0.177932\n2.338566 7.113670 0.135390\n-0.420018 -3.430371 -7.311468\nMn Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.097862 0.424463 0.793397 Mn\n0.656769 0.571895 0.711880 Mn\n0.343230 0.428105 0.288120 Mn\n0.902137 0.575537 0.206603 Mn\n0.517626 0.211542 0.858421 Si\n0.758183 0.236219 0.379285 Si\n0.241816 0.763781 0.620716 Si\n0.482373 0.788458 0.141579 Si\n0.476695 0.979091 0.686872 O\n0.580950 0.640750 0.203332 O\n0.000757 0.810429 0.745031 O\n0.325422 0.585979 0.647729 O\n0.669714 0.822907 0.980734 O\n0.330285 0.177093 0.019266 O\n0.523305 0.020909 0.313128 O\n-0.000758 0.189571 0.254969 O\n0.419050 0.359250 0.796668 O\n0.165902 0.658717 0.400011 O\n0.834097 0.341283 0.599989 O\n0.812080 0.314914 0.940873 O\n0.674578 0.414021 0.352271 O\n0.187919 0.685086 0.059127 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 3.472523805001375,
"density_atomic": 0.07871650905398066,
"volume": 292.1877542133825,
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"formula_full": "Mn5 Si4 O14",
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"formula_anonymous": "A4B5C14",
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{
"id": "jvasp-19270",
"created_at": "2022-09-04T14:36:35.055649Z",
"updated_at": "2022-09-04T14:36:35.055670Z",
"structure_string": "Mg4 Nb4 Co2 O16\n1.0\n-5.161311 0.000146 -0.020459\n-0.000322 -5.982241 -0.002007\n0.121360 2.987799 9.464683\nMg Nb Co O\n4 4 2 16\ndirect\n0.753635 0.588176 0.457932 Mg\n0.747703 0.129803 0.541146 Mg\n0.247710 0.411432 0.541157 Mg\n0.253644 0.869813 0.457955 Mg\n0.748126 0.716824 0.771543 Nb\n0.753226 0.944799 0.227548 Nb\n0.253214 0.282803 0.227548 Nb\n0.248107 0.054829 0.771551 Nb\n0.250675 0.639203 0.999548 Co\n0.750652 0.360433 0.999542 Co\n0.888111 0.453009 0.618817 O\n0.613226 0.833716 0.380271 O\n0.113231 0.546609 0.380278 O\n0.388112 0.165895 0.618823 O\n0.043962 0.084094 0.373803 O\n0.457373 0.709865 0.625289 O\n0.081998 0.321347 0.884501 O\n0.910459 0.183102 0.135944 O\n0.919331 0.678287 0.114590 O\n0.582009 0.563280 0.884502 O\n0.590866 0.046722 0.863153 O\n0.957372 0.915525 0.625297 O\n0.410468 0.952911 0.135942 O\n0.090877 0.816535 0.863157 O\n0.419314 0.436358 0.114589 O\n0.543961 0.289756 0.373807 O\n",
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"elements": [
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"formula_full": "Mg4 Nb4 Co2 O16",
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{
"id": "jvasp-106907",
"created_at": "2022-09-04T14:36:47.482256Z",
"updated_at": "2022-09-04T14:36:47.482265Z",
"structure_string": "K2 Al1 In1 Cl6\n1.0\n6.450442 -0.000000 3.724164\n2.150147 6.081535 3.724164\n-0.000000 -0.000000 7.448329\nK Al In Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.778346 0.221654 0.221654 Cl\n0.221655 0.221654 0.778346 Cl\n0.221655 0.778345 0.778345 Cl\n0.221655 0.778345 0.221654 Cl\n0.778346 0.221654 0.778345 Cl\n0.778346 0.778345 0.221654 Cl\n",
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],
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{
"id": "jvasp-119747",
"created_at": "2022-09-04T14:38:37.024117Z",
"updated_at": "2022-09-04T14:38:37.024151Z",
"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
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{
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"created_at": "2022-09-04T14:38:38.268213Z",
"updated_at": "2022-09-04T14:38:38.268232Z",
"structure_string": "Sr2 Pm6\n1.0\n7.536735 -0.000000 -0.000000\n-3.768367 6.527005 0.000000\n0.000000 -0.000000 5.938988\nSr Pm\n2 6\ndirect\n0.333332 0.666667 0.750000 Sr\n0.666666 0.333333 0.250000 Sr\n0.160083 0.320166 0.250000 Pm\n0.679833 0.839916 0.250000 Pm\n0.160082 0.839916 0.250000 Pm\n0.839916 0.679834 0.750000 Pm\n0.320166 0.160083 0.750000 Pm\n0.839916 0.160083 0.750000 Pm\n",
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{
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"created_at": "2022-09-04T14:37:33.292076Z",
"updated_at": "2022-09-04T14:37:33.292109Z",
"structure_string": "Ag4 As4 O12\n1.0\n5.489838 5.232563 -0.059967\n-5.489838 5.232563 0.059967\n-1.021110 0.000000 5.096273\nAg As O\n4 4 12\ndirect\n0.776046 0.776046 0.750000 Ag\n0.399801 0.399801 0.750000 Ag\n0.600199 0.600199 0.250000 Ag\n0.223953 0.223953 0.250000 Ag\n0.300208 0.879010 0.756882 As\n0.120990 0.699792 0.256883 As\n0.879010 0.300208 0.743117 As\n0.699792 0.120990 0.243117 As\n0.547963 0.282788 0.175909 O\n0.909708 0.641524 0.146263 O\n0.717211 0.452036 0.675909 O\n0.358476 0.090292 0.646263 O\n0.641524 0.909708 0.353736 O\n0.191116 0.893470 0.039126 O\n0.090292 0.358476 0.853736 O\n0.452036 0.717211 0.824090 O\n0.808883 0.106529 0.960873 O\n0.106529 0.808883 0.539126 O\n0.282788 0.547963 0.324090 O\n0.893470 0.191116 0.460874 O\n",
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},
{
"id": "jvasp-89224",
"created_at": "2022-09-04T14:35:55.320492Z",
"updated_at": "2022-09-04T14:35:55.320522Z",
"structure_string": "V6 Ni3 O18\n1.0\n4.791651 -0.043946 -0.012277\n-0.582091 6.952897 -1.490894\n0.014209 0.003167 8.774769\nV Ni O\n6 3 18\ndirect\n0.452944 0.714742 0.966799 V\n0.547056 0.285259 0.033201 V\n0.453421 0.716041 0.608170 V\n0.546579 0.283959 0.391830 V\n0.110617 0.581782 0.263157 V\n0.889383 0.418218 0.736843 V\n0.000000 0.000000 0.500000 Ni\n0.998121 0.990146 0.833698 Ni\n0.001879 0.009854 0.166302 Ni\n0.343413 0.163894 0.886740 O\n0.162483 0.849190 0.980843 O\n0.837517 0.150811 0.019157 O\n0.110709 0.828053 0.301716 O\n0.776103 0.468447 0.244730 O\n0.166976 0.852391 0.640833 O\n0.659498 0.837753 0.504022 O\n0.340502 0.162248 0.495978 O\n0.656587 0.836106 0.113260 O\n0.642267 0.800321 0.801504 O\n0.357733 0.199679 0.198496 O\n0.712349 0.479881 0.915731 O\n0.287651 0.520119 0.084269 O\n0.712409 0.476803 0.577655 O\n0.287591 0.523197 0.422345 O\n0.223897 0.531553 0.755270 O\n0.833025 0.147609 0.359167 O\n0.889291 0.171947 0.698284 O\n",
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"formula_full": "V6 Ni3 O18",
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},
{
"id": "jvasp-110668",
"created_at": "2022-09-04T14:38:37.530663Z",
"updated_at": "2022-09-04T14:38:37.530696Z",
"structure_string": "K2 Li1 Mo1 Br6\n1.0\n6.449971 -0.000000 3.723893\n2.149990 6.081091 3.723893\n-0.000000 -0.000000 7.447785\nK Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.753416 0.246584 0.246584 Br\n0.246584 0.246584 0.753417 Br\n0.246584 0.753416 0.753417 Br\n0.246584 0.753416 0.246584 Br\n0.753416 0.246584 0.753417 Br\n0.753416 0.753416 0.246583 Br\n",
"nsites": 10,
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],
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"formula_full": "K2 Li1 Mo1 Br6",
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{
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"created_at": "2022-09-04T14:38:12.033363Z",
"updated_at": "2022-09-04T14:38:12.033379Z",
"structure_string": "V6 O12 F6\n1.0\n5.085667 0.004769 -0.002148\n2.489459 4.446841 -0.002335\n0.167412 0.198672 12.922238\nV O F\n6 12 6\ndirect\n0.956571 0.071900 0.499877 V\n0.033831 0.933681 0.996312 V\n0.619917 0.684557 0.162968 V\n0.294069 0.328761 0.333726 V\n0.644861 0.713533 0.666198 V\n0.393967 0.294933 0.833377 V\n0.266558 0.080173 0.418557 O\n0.918110 0.327733 0.585972 O\n0.666136 0.078588 0.919093 O\n0.014074 0.413856 0.252692 O\n0.671536 0.260850 0.419017 O\n0.349908 0.924084 0.079164 O\n0.576972 0.401909 0.749750 O\n0.408878 0.983079 0.751131 O\n0.932369 0.754511 0.084843 O\n0.249409 0.659769 0.914113 O\n0.747755 0.908934 0.584741 O\n0.426188 0.594614 0.247873 O\n0.602953 0.008057 0.249292 F\n0.083782 0.664742 0.416228 F\n0.985700 0.582314 0.751475 F\n0.335439 0.729666 0.583612 F\n0.071018 0.255158 0.916131 F\n0.750006 0.344596 0.083853 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.4771701519064036,
"density_atomic": 0.08216705706920299,
"volume": 292.08786168143575,
"volume_molar": 7.329142572220902,
"formula_full": "V6 O12 F6",
"formula_reduced": "VO2F",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6209603706250002,
"spacegroup": 1
}
]
}