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{
"id": "mp-1233411",
"created_at": "2022-09-04T14:47:07.985154Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-5.078040 0.139171 0.143139\n0.151840 4.592716 -9.763072\n0.249932 -4.610997 -3.265192\nMg V O F\n1 8 8 8\ndirect\n0.244826 0.045996 0.849898 Mg\n0.535677 0.285831 0.715889 V\n0.532003 0.975360 0.491379 V\n0.538078 0.732646 0.213748 V\n0.499260 0.515989 0.978211 V\n0.975022 0.249472 0.265048 V\n0.029154 0.754197 0.720782 V\n0.013279 0.496353 0.485454 V\n0.974332 0.974504 0.271521 V\n0.836018 0.338391 0.505990 O\n0.721011 0.104293 0.308181 O\n0.733526 0.826027 0.460937 O\n0.717712 0.577940 0.245703 O\n0.324285 0.444314 0.716989 O\n0.313387 0.685290 0.944873 O\n0.183787 0.928981 0.616150 O\n0.137092 0.140751 0.078754 O\n0.818686 0.583406 0.748829 F\n0.823726 0.819185 0.978005 F\n0.627140 0.062704 0.791681 F\n0.726514 0.350317 0.011816 F\n0.335655 0.908703 0.154873 F\n0.247315 0.180516 0.544851 F\n0.208575 0.679652 0.445402 F\n0.223385 0.426680 0.216943 F\n",
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"formula_full": "Mg1 V8 O8 F8",
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},
{
"id": "mp-1096844",
"created_at": "2022-09-04T14:47:02.722550Z",
"structure_string": "Bi1 B6\n1.0\n4.214034 0.000000 0.000000\n0.000000 4.214034 0.000000\n0.000000 0.000000 4.214034\nBi B\n1 6\ndirect\n0.000000 0.000000 0.000000 Bi\n0.201665 0.500000 0.500000 B\n0.500000 0.500000 0.798335 B\n0.500000 0.500000 0.201665 B\n0.500000 0.201665 0.500000 B\n0.500000 0.798335 0.500000 B\n0.798335 0.500000 0.500000 B\n",
"nsites": 7,
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"elements": [
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"density": 6.07661928542081,
"density_atomic": 0.09354141477144358,
"volume": 74.83316365380618,
"volume_molar": 6.437940643419096,
"formula_full": "Bi1 B6",
"formula_reduced": "BiB6",
"formula_anonymous": "AB6",
"energy": -41.59137932,
"energy_per_atom": -5.941625617142857,
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"updated_at": "2021-11-28T01:37:55.981000Z",
"spacegroup": 221
},
{
"id": "mp-19119",
"created_at": "2022-09-04T14:47:10.952809Z",
"structure_string": "Sr2 Ni1 Os1 O6\n1.0\n-2.656584 2.656584 4.483803\n2.656584 -2.656584 4.483803\n2.656584 2.656584 -4.483803\nSr Ni Os O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Os\n0.693446 0.807677 0.501123 O\n0.807677 0.306554 0.114231 O\n0.192323 0.693446 0.885769 O\n0.306554 0.192323 0.498877 O\n0.280783 0.280783 0.000000 O\n0.719217 0.719217 0.000000 O\n",
"nsites": 10,
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"elements": [
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"Os",
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],
"chemical_system": "Ni-O-Os-Sr",
"density": 6.823893854427743,
"density_atomic": 0.07900350880030363,
"volume": 126.57665655429177,
"volume_molar": 7.622624427001216,
"formula_full": "Sr2 Ni1 Os1 O6",
"formula_reduced": "Sr2NiOsO6",
"formula_anonymous": "ABC2D6",
"energy": -70.88171616999999,
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"updated_at": "2021-11-28T01:37:55.981000Z",
"spacegroup": 87
},
{
"id": "mp-1020633",
"created_at": "2022-09-04T14:47:12.191930Z",
"structure_string": "Rb4 Mg4 B4 O12\n1.0\n7.022252 0.000000 0.000000\n0.000000 7.022252 0.000000\n0.000000 0.000000 7.022252\nRb Mg B O\n4 4 4 12\ndirect\n0.608594 0.391406 0.891406 Rb\n0.108594 0.108594 0.108594 Rb\n0.891406 0.608594 0.391406 Rb\n0.391406 0.891406 0.608594 Rb\n0.109634 0.609634 0.890366 Mg\n0.609634 0.890366 0.109634 Mg\n0.890366 0.109634 0.609634 Mg\n0.390366 0.390366 0.390366 Mg\n0.147128 0.352872 0.647128 B\n0.352872 0.647128 0.147128 B\n0.852872 0.852872 0.852872 B\n0.647128 0.147128 0.352872 B\n0.001152 0.346629 0.779629 O\n0.220371 0.501152 0.153371 O\n0.846629 0.720371 0.998848 O\n0.501152 0.153371 0.220371 O\n0.720371 0.998848 0.846629 O\n0.346629 0.779629 0.001152 O\n0.998848 0.846629 0.720371 O\n0.779629 0.001152 0.346629 O\n0.153371 0.220371 0.501152 O\n0.498848 0.653371 0.279629 O\n0.279629 0.498848 0.653371 O\n0.653371 0.279629 0.498848 O\n",
"nsites": 24,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
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"density_atomic": 0.06930778353341253,
"volume": 346.28145319969525,
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"formula_full": "Rb4 Mg4 B4 O12",
"formula_reduced": "RbMgBO3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:37:55.975000Z",
"spacegroup": 198
},
{
"id": "mp-772971",
"created_at": "2022-09-04T14:47:06.999314Z",
"structure_string": "Li4 Ti3 Mn5 O16\n1.0\n2.975956 5.112962 0.000000\n-2.975956 5.112962 0.000000\n0.000000 0.428015 9.717011\nLi Ti Mn O\n4 3 5 16\ndirect\n0.675112 0.675112 0.106805 Li\n0.989987 0.989987 0.004339 Li\n0.986847 0.986847 0.503925 Li\n0.337235 0.337235 0.606872 Li\n0.338226 0.837442 0.783499 Ti\n0.837442 0.338226 0.783499 Ti\n0.170308 0.170308 0.289024 Ti\n0.666761 0.666761 0.510734 Mn\n0.830509 0.830509 0.790353 Mn\n0.339802 0.339802 0.013049 Mn\n0.174268 0.663595 0.283936 Mn\n0.663595 0.174268 0.283936 Mn\n0.311850 0.839964 0.393435 O\n0.519050 0.519050 0.667169 O\n0.664566 0.664566 0.893360 O\n0.996430 0.996430 0.690132 O\n0.002244 0.002244 0.189469 O\n0.839964 0.311850 0.393435 O\n0.505839 0.968614 0.663416 O\n0.968614 0.505839 0.663416 O\n0.153531 0.153531 0.893126 O\n0.832972 0.832972 0.391635 O\n0.049096 0.484480 0.163001 O\n0.484480 0.049096 0.163001 O\n0.330330 0.330330 0.392967 O\n0.172351 0.666673 0.902236 O\n0.491684 0.491684 0.170149 O\n0.666673 0.172351 0.902236 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.9423272674885856,
"density_atomic": 0.09468828932310394,
"volume": 295.70710591735235,
"volume_molar": 6.359963627023303,
"formula_full": "Li4 Ti3 Mn5 O16",
"formula_reduced": "Li4Ti3Mn5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -227.31689741,
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"spacegroup": 8
},
{
"id": "mp-1199511",
"created_at": "2022-09-04T14:47:04.551220Z",
"structure_string": "Rb2 P4 H10 O16\n1.0\n3.883409 5.269936 0.000000\n-3.883409 5.269936 0.000000\n0.000000 1.786656 9.497598\nRb P H O\n2 4 10 16\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.268277 0.368499 0.700795 P\n0.631501 0.731723 0.799205 P\n0.731723 0.631501 0.299205 P\n0.368499 0.268277 0.200795 P\n0.307850 0.692150 0.750000 H\n0.692150 0.307850 0.250000 H\n0.922905 0.442849 0.672838 H\n0.557151 0.077095 0.827162 H\n0.077095 0.557151 0.327162 H\n0.442849 0.922905 0.172838 H\n0.389287 0.291872 0.487043 H\n0.708128 0.610713 0.012957 H\n0.610713 0.708128 0.512957 H\n0.291872 0.389287 0.987043 H\n0.353454 0.269272 0.841120 O\n0.730728 0.646546 0.658880 O\n0.646546 0.730728 0.158880 O\n0.269272 0.353454 0.341120 O\n0.218799 0.615992 0.679045 O\n0.384008 0.781201 0.820955 O\n0.781201 0.384008 0.320955 O\n0.615992 0.218799 0.179045 O\n0.443287 0.257554 0.582900 O\n0.742446 0.556713 0.917100 O\n0.556713 0.742446 0.417100 O\n0.257554 0.443287 0.082900 O\n0.055855 0.310533 0.681385 O\n0.689467 0.944145 0.818615 O\n0.944145 0.689467 0.318615 O\n0.310533 0.055855 0.181385 O\n",
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"elements": [
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],
"chemical_system": "H-O-P-Rb",
"density": 2.3959217576319443,
"density_atomic": 0.08231665711569483,
"volume": 388.7427055623077,
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"formula_full": "Rb2 P4 H10 O16",
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"energy": -202.12210978,
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"spacegroup": 15
},
{
"id": "mp-706227",
"created_at": "2022-09-04T14:47:08.931355Z",
"structure_string": "B6 H30 C24 N24 O12\n1.0\n7.661875 0.000000 0.000000\n0.000000 12.458271 0.000000\n0.000000 0.000000 12.610961\nB H C N O\n6 30 24 24 12\ndirect\n0.000000 0.517225 0.000000 B\n0.000000 0.553141 0.500000 B\n0.000000 0.785639 0.500000 B\n0.500000 0.285639 0.000000 B\n0.500000 0.017225 0.500000 B\n0.500000 0.053141 0.000000 B\n0.000000 0.258712 0.000000 H\n0.000000 0.380465 0.500000 H\n0.126512 0.623755 0.804143 H\n0.257488 0.440348 0.845447 H\n0.952153 0.382555 0.116446 H\n0.197406 0.639642 0.031830 H\n0.226464 0.181926 0.609706 H\n0.363580 0.410873 0.056915 H\n0.136420 0.910873 0.556915 H\n0.273536 0.681926 0.109706 H\n0.302594 0.139642 0.531830 H\n0.547847 0.882555 0.616446 H\n0.242512 0.940348 0.345447 H\n0.373488 0.123755 0.304143 H\n0.500000 0.758712 0.500000 H\n0.500000 0.334918 0.500000 H\n0.500000 0.880465 0.000000 H\n0.626512 0.123755 0.695857 H\n0.757488 0.940348 0.654553 H\n0.452153 0.882555 0.383554 H\n0.697406 0.139642 0.468170 H\n0.726464 0.681926 0.890294 H\n0.863580 0.910873 0.443085 H\n0.636420 0.410873 0.943085 H\n0.773536 0.181926 0.390294 H\n0.802594 0.639642 0.968170 H\n0.047847 0.382555 0.883554 H\n0.742512 0.440348 0.154553 H\n0.873488 0.623755 0.195857 H\n0.000000 0.834918 0.000000 H\n0.975009 0.617972 0.604852 C\n0.053574 0.014137 0.271933 C\n0.952396 0.404315 0.944733 C\n0.139306 0.602725 0.956269 C\n0.174793 0.828485 0.529800 C\n0.143581 0.454784 0.489766 C\n0.356419 0.954784 0.989766 C\n0.325207 0.328485 0.029800 C\n0.360694 0.102725 0.456269 C\n0.547604 0.904315 0.444733 C\n0.446426 0.514137 0.771933 C\n0.524991 0.117972 0.104852 C\n0.475009 0.117972 0.895148 C\n0.553574 0.514137 0.228067 C\n0.452396 0.904315 0.555267 C\n0.639306 0.102725 0.543731 C\n0.674793 0.328485 0.970200 C\n0.643581 0.954784 0.010234 C\n0.856419 0.454784 0.510234 C\n0.825207 0.828485 0.470200 C\n0.860694 0.602725 0.043731 C\n0.047604 0.404315 0.055267 C\n0.946426 0.014137 0.728067 C\n0.024991 0.617972 0.395148 C\n0.182577 0.652030 0.873060 N\n0.098521 0.309128 0.692627 N\n0.131733 0.917623 0.305051 N\n0.353581 0.729080 0.162978 N\n0.073389 0.647927 0.312395 N\n0.343297 0.811781 0.536405 N\n0.156703 0.311781 0.036405 N\n0.426611 0.147927 0.812395 N\n0.146419 0.229080 0.662978 N\n0.368267 0.417623 0.805051 N\n0.401479 0.809128 0.192627 N\n0.317423 0.152030 0.373060 N\n0.682577 0.152030 0.626940 N\n0.598521 0.809128 0.807373 N\n0.631733 0.417623 0.194949 N\n0.853581 0.229080 0.337022 N\n0.573389 0.147927 0.187605 N\n0.843297 0.311781 0.963595 N\n0.656703 0.811781 0.463595 N\n0.926611 0.647927 0.687605 N\n0.646419 0.729080 0.837022 N\n0.868267 0.917623 0.694949 N\n0.901479 0.309128 0.307373 N\n0.817423 0.652030 0.126940 N\n0.772888 0.928135 0.052320 O\n0.930506 0.051407 0.330101 O\n0.888401 0.052820 0.813205 O\n0.611599 0.552820 0.313205 O\n0.569494 0.551407 0.830101 O\n0.727112 0.428135 0.552320 O\n0.272888 0.428135 0.447680 O\n0.430506 0.551407 0.169899 O\n0.388401 0.552820 0.686795 O\n0.111599 0.052820 0.186795 O\n0.069494 0.051407 0.669899 O\n0.227112 0.928135 0.947680 O\n",
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"volume_molar": 7.55128198060435,
"formula_full": "B6 H30 C24 N24 O12",
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"spacegroup": 34
},
{
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{
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"structure_string": "Tl6 Br2\n1.0\n3.489443 -6.043893 0.000000\n3.489443 6.043893 0.000000\n0.000000 0.000000 6.269835\nTl Br\n6 2\ndirect\n0.167369 0.334738 0.250000 Tl\n0.665262 0.832631 0.250000 Tl\n0.167369 0.832631 0.250000 Tl\n0.832631 0.665262 0.750000 Tl\n0.334738 0.167369 0.750000 Tl\n0.832631 0.167369 0.750000 Tl\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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{
"id": "mp-1176445",
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.404738 0.000000 0.000000\n1.765739 8.218169 0.000000\n0.212052 0.000456 8.946358\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.767376 0.495018 0.917081 Na\n0.221593 0.037559 0.908116 Na\n0.620987 0.878709 0.741386 Na\n0.369485 0.625921 0.742385 Na\n0.619038 0.368605 0.265873 Na\n0.120916 0.868330 0.263275 Na\n0.235052 0.474464 0.080849 Na\n0.754447 0.991811 0.082213 Na\n0.984566 0.764707 0.653849 Fe\n0.484814 0.265178 0.654167 Fe\n0.022591 0.239240 0.351463 Fe\n0.522079 0.741143 0.339924 Fe\n0.762964 0.485936 0.572981 P\n0.271060 0.977702 0.576376 P\n0.735578 0.018316 0.424833 P\n0.236356 0.519049 0.424484 P\n0.514825 0.243487 0.934699 C\n0.009168 0.739328 0.934411 C\n0.988277 0.254976 0.072236 C\n0.484998 0.759471 0.059886 C\n0.977770 0.264934 0.931978 O\n0.467289 0.776361 0.918695 O\n0.402975 0.356494 0.873294 O\n0.887531 0.840702 0.872958 O\n0.600795 0.138847 0.840241 O\n0.104701 0.642143 0.840006 O\n0.824534 0.612938 0.669832 O\n0.343542 0.096773 0.672741 O\n0.636839 0.425711 0.677787 O\n0.153379 0.906710 0.681435 O\n0.319248 0.439695 0.566527 O\n0.810347 0.931597 0.567027 O\n0.902324 0.344499 0.524150 O\n0.414680 0.832904 0.530653 O\n0.600415 0.167558 0.472249 O\n0.099476 0.666804 0.472330 O\n0.186667 0.055883 0.435706 O\n0.678673 0.564233 0.430264 O\n0.864694 0.076941 0.324439 O\n0.168432 0.397055 0.329244 O\n0.358859 0.583410 0.318809 O\n0.663029 0.902910 0.323978 O\n0.891229 0.353278 0.165586 O\n0.391029 0.854576 0.155724 O\n0.600314 0.648613 0.118011 O\n0.102358 0.146300 0.137659 O\n0.537702 0.235568 0.074248 O\n0.032532 0.735150 0.073941 O\n",
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{
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"structure_string": "Sb2 Pd2\n1.0\n2.071896 -3.588629 0.000000\n2.071896 3.588629 0.000000\n0.000000 0.000000 5.681682\nSb Pd\n2 2\ndirect\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:47:05.616906Z",
"structure_string": "Pr1 Eu2 Nb1 O6\n1.0\n-0.000000 -4.316237 -4.316237\n4.316237 0.000000 -4.316237\n4.316237 -4.316237 0.000000\nPr Eu Nb O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Pr\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Nb\n0.767597 0.232403 0.232403 O\n0.232403 0.767597 0.767597 O\n0.767597 0.232403 0.767597 O\n0.232403 0.767597 0.232403 O\n0.767597 0.767597 0.232403 O\n0.232403 0.232403 0.767597 O\n",
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"formula_full": "Pr1 Eu2 Nb1 O6",
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]
}