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{
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"results": [
{
"id": "jvasp-26498",
"created_at": "2022-09-04T14:37:53.744554Z",
"updated_at": "2022-09-04T14:37:53.744574Z",
"structure_string": "Rb2 Sn2 I2 O12\n1.0\n2.686736 -4.653563 0.000000\n2.686736 4.653563 0.000000\n0.000000 -0.000000 12.460027\nRb Sn I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666668 0.333334 0.250000 Sn\n0.333334 0.666668 0.750000 Sn\n0.333334 0.666668 0.250000 I\n0.666668 0.333334 0.750000 I\n0.974893 0.369797 0.660766 O\n0.605097 0.630205 0.339234 O\n0.025109 0.630204 0.160766 O\n0.394904 0.025108 0.660766 O\n0.394905 0.369797 0.839234 O\n0.630204 0.025109 0.839234 O\n0.974893 0.605097 0.839234 O\n0.630205 0.605097 0.660766 O\n0.369797 0.394905 0.160766 O\n0.025108 0.394904 0.339234 O\n0.605097 0.974893 0.160766 O\n0.369797 0.974893 0.339234 O\n",
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],
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"formula_full": "Rb2 Sn2 I2 O12",
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{
"id": "jvasp-29526",
"created_at": "2022-09-04T14:37:12.954380Z",
"updated_at": "2022-09-04T14:37:12.954412Z",
"structure_string": "Zn2 Te2 Mo2 O12\n1.0\n5.073319 0.000000 0.000000\n0.000000 5.302659 0.000000\n0.000000 0.000000 8.924802\nZn Te Mo O\n2 2 2 12\ndirect\n0.500000 0.500000 0.522844 Zn\n0.000000 0.000000 0.477156 Zn\n0.000000 0.500000 0.251452 Te\n0.500000 0.000000 0.748547 Te\n0.000000 0.500000 0.811513 Mo\n0.500000 0.000000 0.188487 Mo\n0.761068 0.177609 0.291361 O\n0.238932 0.822391 0.291361 O\n0.722447 0.175486 0.607147 O\n0.261068 0.322391 0.708639 O\n0.846038 0.286463 0.927702 O\n0.738932 0.677609 0.708639 O\n0.277553 0.824515 0.607147 O\n0.153962 0.713537 0.927702 O\n0.777553 0.675486 0.392853 O\n0.222447 0.324515 0.392853 O\n0.653962 0.786463 0.072298 O\n0.346038 0.213537 0.072298 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Te-Zn",
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"density_atomic": 0.07497009216992336,
"volume": 240.09574323587768,
"volume_molar": 8.03272423135152,
"formula_full": "Zn2 Te2 Mo2 O12",
"formula_reduced": "ZnTeMoO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 18
},
{
"id": "jvasp-34490",
"created_at": "2022-09-04T14:37:19.866707Z",
"updated_at": "2022-09-04T14:37:19.866733Z",
"structure_string": "Li2 Ca2 Co2 F12\n1.0\n2.518320 -4.361858 -0.000000\n2.518320 4.361858 -0.000000\n0.000000 -0.000000 9.754874\nLi Ca Co F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.371084 0.021583 0.641292 F\n0.978417 0.349501 0.641292 F\n0.371084 0.349501 0.858707 F\n0.628916 0.978417 0.358707 F\n0.978417 0.628916 0.858707 F\n0.628916 0.650499 0.141292 F\n0.021583 0.371084 0.141292 F\n0.349501 0.371084 0.358707 F\n0.021583 0.650499 0.358707 F\n0.650499 0.628916 0.641292 F\n0.349501 0.978417 0.141292 F\n0.650499 0.021583 0.858707 F\n",
"nsites": 18,
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"elements": [
"Li",
"Ca",
"Co",
"F"
],
"chemical_system": "Ca-Co-F-Li",
"density": 3.4084299938061244,
"density_atomic": 0.08399209379025284,
"volume": 214.30588508663746,
"volume_molar": 7.169890031600642,
"formula_full": "Li2 Ca2 Co2 F12",
"formula_reduced": "LiCaCoF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 163
},
{
"id": "jvasp-51385",
"created_at": "2022-09-04T14:37:04.746984Z",
"updated_at": "2022-09-04T14:37:04.746996Z",
"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
"nsites": 15,
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"elements": [
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"O",
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],
"chemical_system": "F-H-Na-O-Te",
"density": 3.2082322078580843,
"density_atomic": 0.1066907295903992,
"volume": 140.59328357381304,
"volume_molar": 5.644483623947321,
"formula_full": "Na1 Te1 H6 O6 F1",
"formula_reduced": "NaTeH6O6F",
"formula_anonymous": "ABCD6E6",
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"spacegroup": 146
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{
"id": "jvasp-30145",
"created_at": "2022-09-04T14:36:46.689576Z",
"updated_at": "2022-09-04T14:36:46.689607Z",
"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.626617268501787,
"density_atomic": 0.11247620688208138,
"volume": 266.7230770988892,
"volume_molar": 5.354146380766144,
"formula_full": "Co2 P2 H12 O12 F2",
"formula_reduced": "CoPH6O6F",
"formula_anonymous": "ABCD6E6",
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"spacegroup": 2
},
{
"id": "jvasp-56705",
"created_at": "2022-09-04T14:38:33.469768Z",
"updated_at": "2022-09-04T14:38:33.469790Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n0.000000 6.452957 -0.019694\n8.322917 0.000000 0.000000\n0.000000 -2.982258 -5.722211\nZr Mn Tl F\n2 2 2 14\ndirect\n0.309964 0.750000 0.190219 Zr\n0.690035 0.250000 0.809781 Zr\n0.691282 0.750000 0.808876 Mn\n0.308718 0.250000 0.191123 Mn\n-0.000000 0.500000 0.500000 Tl\n-0.000000 0.000000 0.500000 Tl\n0.335753 0.750000 0.531374 F\n0.503342 0.250000 0.996300 F\n0.699047 0.004914 0.800890 F\n0.338302 0.250000 0.556133 F\n0.496658 0.750000 0.003699 F\n0.300953 0.995086 0.199109 F\n0.664246 0.250000 0.468625 F\n0.968778 0.750000 0.164336 F\n0.661698 0.750000 0.443866 F\n0.031222 0.250000 0.835663 F\n0.699047 0.495086 0.800890 F\n0.056431 0.750000 0.838471 F\n0.300953 0.504915 0.199109 F\n0.943569 0.250000 0.161529 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Mn-Tl-Zr",
"density": 5.216963822441584,
"density_atomic": 0.06497429263036607,
"volume": 307.81404753074446,
"volume_molar": 9.268497610677368,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
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},
{
"id": "jvasp-88375",
"created_at": "2022-09-04T14:36:08.585848Z",
"updated_at": "2022-09-04T14:36:08.585874Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.429077 0.000000 -0.219581\n0.000000 5.448870 0.000000\n0.008153 0.000000 19.219531\nBa Ca Ga F\n4 4 4 28\ndirect\n0.247674 0.237779 0.568299 Ba\n0.252325 0.237779 0.931701 Ba\n0.752326 0.762221 0.431701 Ba\n0.747675 0.762221 0.068299 Ba\n0.250000 0.676025 0.750000 Ca\n0.750000 0.323975 0.250000 Ca\n0.250000 0.793467 0.250000 Ca\n0.750000 0.206533 0.750000 Ca\n0.701274 0.773472 0.880749 Ga\n0.798726 0.773472 0.619251 Ga\n0.201274 0.226528 0.380749 Ga\n0.298726 0.226528 0.119251 Ga\n0.076822 0.496222 0.325180 F\n0.575104 0.629728 0.308923 F\n0.075103 0.370272 0.808923 F\n0.424896 0.370272 0.691077 F\n0.576822 0.503778 0.825180 F\n0.923178 0.503778 0.674820 F\n0.423178 0.496222 0.174820 F\n0.924897 0.629728 0.191077 F\n0.775536 0.060634 0.936204 F\n0.942517 0.870140 0.816015 F\n0.724464 0.060634 0.563796 F\n0.224464 0.939366 0.063796 F\n0.275536 0.939366 0.436204 F\n0.526664 0.024465 0.177749 F\n0.973337 0.024465 0.322252 F\n0.473336 0.975535 0.822251 F\n0.026663 0.975535 0.677748 F\n0.442517 0.129860 0.316015 F\n0.564660 0.282452 0.057493 F\n0.435340 0.717548 0.942507 F\n0.064659 0.717548 0.557493 F\n0.589154 0.591405 0.560259 F\n0.910846 0.591405 0.939741 F\n0.410846 0.408595 0.439741 F\n0.089154 0.408595 0.060259 F\n0.557483 0.870140 0.683985 F\n0.935341 0.282452 0.442507 F\n0.057483 0.129860 0.183985 F\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-Ca-F-Ga",
"density": 4.440618810092762,
"density_atomic": 0.07035213905103875,
"volume": 568.5683554124912,
"volume_molar": 8.559996669939325,
"formula_full": "Ba4 Ca4 Ga4 F28",
"formula_reduced": "BaCaGaF7",
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"spacegroup": 13
},
{
"id": "jvasp-57325",
"created_at": "2022-09-04T14:38:14.456350Z",
"updated_at": "2022-09-04T14:38:14.456370Z",
"structure_string": "Rb2 Zr2 Mn2 F14\n1.0\n0.000000 6.440938 -0.019952\n8.328518 0.000000 0.000000\n0.000000 -2.975734 -5.712330\nRb Zr Mn F\n2 2 2 14\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.690958 0.250000 0.808726 Zr\n0.309043 0.750000 0.191274 Zr\n0.308330 0.250000 0.191378 Mn\n0.691671 0.750000 0.808622 Mn\n0.298978 0.504915 0.201155 F\n0.496476 0.750000 0.004014 F\n0.503525 0.250000 0.995985 F\n0.943222 0.250000 0.160943 F\n0.665192 0.250000 0.467619 F\n0.298978 0.995085 0.201155 F\n0.701023 0.495085 0.798845 F\n0.056778 0.750000 0.839056 F\n0.967889 0.750000 0.165409 F\n0.334809 0.750000 0.532381 F\n0.338759 0.250000 0.556373 F\n0.661242 0.750000 0.443626 F\n0.701023 0.004915 0.798845 F\n0.032112 0.250000 0.834590 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.06516278104692788,
"volume": 306.92367143748396,
"volume_molar": 9.2416877598626,
"formula_full": "Rb2 Zr2 Mn2 F14",
"formula_reduced": "RbZrMnF7",
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"spacegroup": 63
},
{
"id": "jvasp-97435",
"created_at": "2022-09-04T14:38:14.692772Z",
"updated_at": "2022-09-04T14:38:14.692801Z",
"structure_string": "Rb2 Zr2 Cd2 F14\n1.0\n6.540904 0.019105 0.000000\n-2.947802 5.839028 -0.000000\n0.000000 0.000000 8.571164\nRb Zr Cd F\n2 2 2 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.806382 0.193617 0.750000 Zr\n0.193618 0.806382 0.250000 Zr\n0.807704 0.192295 0.250000 Cd\n0.192296 0.807705 0.750000 Cd\n0.205098 0.794902 0.486369 F\n0.205098 0.794902 0.013631 F\n0.990283 0.009715 0.750000 F\n0.472979 0.173441 0.750000 F\n0.826558 0.527020 0.750000 F\n0.435533 0.154491 0.250000 F\n0.527020 0.826558 0.250000 F\n0.173442 0.472980 0.250000 F\n0.009716 0.990285 0.250000 F\n0.564467 0.845509 0.750000 F\n0.154491 0.435533 0.750000 F\n0.794902 0.205097 0.513631 F\n0.794902 0.205097 0.986369 F\n0.845509 0.564467 0.250000 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.275902161360889,
"density_atomic": 0.061005912778339444,
"volume": 327.83707495154687,
"volume_molar": 9.871405058524427,
"formula_full": "Rb2 Zr2 Cd2 F14",
"formula_reduced": "RbZrCdF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-25918",
"created_at": "2022-09-04T14:38:16.921535Z",
"updated_at": "2022-09-04T14:38:16.921556Z",
"structure_string": "K4 Zr4 Sn4 F28\n1.0\n5.958326 0.000000 -0.000000\n0.000000 8.432195 0.000000\n-0.000000 0.000000 12.508035\nK Zr Sn F\n4 4 4 28\ndirect\n0.786667 0.750000 0.750000 K\n0.786667 0.250000 0.750000 K\n0.213334 0.250000 0.250000 K\n0.213334 0.750000 0.250000 K\n0.749747 0.000000 0.085998 Zr\n0.250253 0.000000 0.914002 Zr\n0.250253 0.500000 0.585999 Zr\n0.749747 0.500000 0.414002 Zr\n0.757294 0.500000 0.092101 Sn\n0.242707 0.500000 0.907899 Sn\n0.757294 0.000000 0.407899 Sn\n0.242707 0.000000 0.592101 Sn\n0.874890 0.000000 0.584195 F\n0.497720 0.500000 0.304096 F\n0.844934 0.733845 0.390225 F\n0.874890 0.500000 0.915805 F\n0.906982 0.000000 0.240565 F\n0.500000 0.644427 0.500000 F\n0.093018 0.500000 0.740565 F\n0.502281 0.500000 0.695905 F\n0.128247 0.500000 0.427959 F\n0.500000 0.855572 0.000000 F\n0.497720 0.000000 0.195904 F\n0.125111 0.500000 0.084195 F\n0.871753 0.500000 0.572042 F\n0.500000 0.355572 0.500000 F\n0.500000 0.144427 0.000000 F\n0.155067 0.766154 0.890225 F\n0.844934 0.766154 0.109775 F\n0.155067 0.733845 0.609775 F\n0.155067 0.233845 0.890225 F\n0.093018 0.000000 0.759436 F\n0.906982 0.500000 0.259435 F\n0.125111 0.000000 0.415805 F\n0.128247 0.000000 0.072041 F\n0.844934 0.233845 0.109775 F\n0.844934 0.266155 0.390225 F\n0.502281 0.000000 0.804096 F\n0.871753 0.000000 0.927959 F\n0.155067 0.266155 0.609775 F\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.06365111283019391,
"volume": 628.4257764151041,
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"formula_full": "K4 Zr4 Sn4 F28",
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"formula_anonymous": "ABCD7",
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},
{
"id": "jvasp-111933",
"created_at": "2022-09-04T14:38:42.785130Z",
"updated_at": "2022-09-04T14:38:42.785157Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n6.139445 0.000000 0.000000\n0.000000 5.012321 0.413574\n0.000000 0.252639 7.829315\nMn C S O\n2 2 2 14\ndirect\n0.250000 0.207394 0.693269 Mn\n0.750001 0.792606 0.306730 Mn\n0.250000 0.287933 0.980672 C\n0.750001 0.712067 0.019327 C\n0.750001 0.261194 0.583166 S\n0.250000 0.738806 0.416833 S\n0.750001 0.529133 0.159990 O\n0.061546 0.809557 0.303410 O\n0.438454 0.809557 0.303410 O\n0.750001 0.113108 0.432575 O\n0.250000 0.448105 0.476592 O\n0.750001 0.551895 0.523407 O\n0.938455 0.190443 0.696588 O\n0.561547 0.190443 0.696588 O\n0.750001 0.952584 0.079859 O\n0.250000 0.470867 0.840009 O\n0.250000 0.047416 0.920140 O\n0.750001 0.666705 0.871173 O\n0.250000 0.886892 0.567424 O\n0.250000 0.333295 0.128825 O\n",
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"elements": [
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],
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"volume_molar": 7.235271092731256,
"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 3.3464281741379307,
"spacegroup": 11
},
{
"id": "jvasp-91245",
"created_at": "2022-09-04T14:36:09.522965Z",
"updated_at": "2022-09-04T14:36:09.522998Z",
"structure_string": "Nb4 Se4 O4 F28\n1.0\n7.046003 0.000000 0.000000\n-0.000000 7.793471 0.000000\n0.000000 0.000000 11.095696\nNb Se O F\n4 4 4 28\ndirect\n0.799577 0.750000 0.345578 Nb\n0.200423 0.250000 0.654422 Nb\n0.700423 0.750000 0.845578 Nb\n0.299577 0.250000 0.154422 Nb\n0.247651 0.750000 0.499645 Se\n0.747651 0.250000 0.000356 Se\n0.752348 0.250000 0.500356 Se\n0.252349 0.750000 0.999645 Se\n0.485056 0.750000 0.980401 O\n0.014944 0.750000 0.480401 O\n0.514943 0.250000 0.019599 O\n0.985056 0.250000 0.519599 O\n0.806276 0.085387 0.103356 F\n0.693723 0.085387 0.603356 F\n0.806276 0.414613 0.103356 F\n0.306277 0.585387 0.396645 F\n0.193446 0.001275 0.641022 F\n0.693446 0.998725 0.858978 F\n0.806554 0.501275 0.358978 F\n0.306554 0.498725 0.141022 F\n0.806554 0.998725 0.358978 F\n0.306554 0.001275 0.141022 F\n0.193446 0.498725 0.641022 F\n0.306277 0.914613 0.396645 F\n0.693446 0.501275 0.858978 F\n0.504966 0.250000 0.267033 F\n0.995033 0.250000 0.767033 F\n0.495033 0.750000 0.732967 F\n0.193723 0.914613 0.896645 F\n0.105789 0.250000 0.270897 F\n0.394211 0.250000 0.770897 F\n0.894211 0.750000 0.729103 F\n0.630864 0.750000 0.483621 F\n0.130864 0.250000 0.016380 F\n0.369135 0.250000 0.516380 F\n0.869135 0.750000 0.983621 F\n0.193723 0.585387 0.896645 F\n0.693723 0.414613 0.603356 F\n0.004967 0.750000 0.232967 F\n0.605788 0.750000 0.229103 F\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "F-Nb-O-Se",
"density": 3.49775241550492,
"density_atomic": 0.06564954106788867,
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"volume_molar": 9.17316505498867,
"formula_full": "Nb4 Se4 O4 F28",
"formula_reduced": "NbSeOF7",
"formula_anonymous": "ABCD7",
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"spacegroup": 62
}
]
}