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{
"id": "mp-1246798",
"created_at": "2022-09-04T14:41:51.450638Z",
"structure_string": "Ni2 Ge14 N20\n1.0\n6.915252 0.000000 0.194290\n0.000000 7.421500 0.000000\n-2.398439 0.000000 9.947210\nNi Ge N\n2 14 20\ndirect\n0.951413 0.878897 0.678495 Ni\n0.951413 0.121103 0.178495 Ni\n0.547849 0.981681 0.821324 Ge\n0.547849 0.018319 0.321324 Ge\n0.337183 0.015805 0.024201 Ge\n0.337183 0.984195 0.524201 Ge\n0.120322 0.394999 0.073469 Ge\n0.120322 0.605001 0.573469 Ge\n0.655280 0.353872 0.989100 Ge\n0.655280 0.646128 0.489100 Ge\n0.846627 0.618400 0.817662 Ge\n0.846627 0.381600 0.317662 Ge\n0.305711 0.629085 0.881379 Ge\n0.305711 0.370915 0.381379 Ge\n0.491492 0.363730 0.684799 Ge\n0.491492 0.636270 0.184799 Ge\n0.773911 0.858217 0.803695 N\n0.773911 0.141783 0.303695 N\n0.544566 0.134500 0.967414 N\n0.544566 0.865500 0.467414 N\n0.321253 0.873129 0.868283 N\n0.321253 0.126871 0.368283 N\n0.125991 0.148450 0.051298 N\n0.125991 0.851550 0.551298 N\n0.295315 0.513783 0.721257 N\n0.295315 0.486217 0.221257 N\n0.448111 0.121571 0.672666 N\n0.448111 0.878429 0.172666 N\n0.879001 0.362749 0.131920 N\n0.879001 0.637251 0.631920 N\n0.079001 0.574481 0.942783 N\n0.079001 0.425519 0.442783 N\n0.709857 0.405934 0.821780 N\n0.709857 0.594066 0.321780 N\n0.509414 0.550268 0.017775 N\n0.509414 0.449732 0.517775 N\n",
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"spacegroup": 7
},
{
"id": "mp-1215657",
"created_at": "2022-09-04T14:41:46.514135Z",
"structure_string": "Zn9 Ga3 Mo2\n1.0\n2.747668 -4.759100 0.000000\n2.747668 4.759100 0.000000\n0.000000 0.000000 8.824287\nZn Ga Mo\n9 3 2\ndirect\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.319713 0.159857 0.244746 Zn\n0.840143 0.159857 0.244746 Zn\n0.840143 0.680287 0.244746 Zn\n0.680287 0.840143 0.755254 Zn\n0.159857 0.840143 0.755254 Zn\n0.159857 0.319713 0.755254 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.666667 0.333333 0.740064 Mo\n0.333333 0.666667 0.259936 Mo\n",
"nsites": 14,
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"elements": [
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"Ga",
"Mo"
],
"chemical_system": "Ga-Mo-Zn",
"density": 7.12142861630096,
"density_atomic": 0.060663760597605185,
"volume": 230.78028566123342,
"volume_molar": 9.927081177749693,
"formula_full": "Zn9 Ga3 Mo2",
"formula_reduced": "Zn9Ga3Mo2",
"formula_anonymous": "A2B3C9",
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"updated_at": "2021-11-28T01:35:22.948000Z",
"spacegroup": 164
},
{
"id": "mp-39823",
"created_at": "2022-09-04T14:41:46.515343Z",
"structure_string": "Na8 Al6 Si6 C1 O27\n1.0\n6.438112 -6.439767 0.000000\n6.438112 6.439767 0.000000\n-0.003311 0.000000 9.106035\nNa Al Si C O\n8 6 6 1 27\ndirect\n0.175964 0.176813 0.818794 Na\n0.818794 0.175964 0.176813 Na\n0.778641 0.227422 0.779035 Na\n0.299189 0.299189 0.299189 Na\n0.227422 0.779035 0.778641 Na\n0.779035 0.778641 0.227422 Na\n0.800409 0.800409 0.800409 Na\n0.176813 0.818794 0.175964 Na\n0.499746 0.002459 0.750245 Al\n0.498715 0.000357 0.251723 Al\n0.000357 0.251723 0.498715 Al\n0.251723 0.498715 0.000357 Al\n0.750245 0.499746 0.002459 Al\n0.002459 0.750245 0.499746 Al\n0.249606 0.002631 0.499150 Si\n0.751252 0.001512 0.500820 Si\n0.499150 0.249606 0.002631 Si\n0.001512 0.500820 0.751252 Si\n0.002631 0.499150 0.249606 Si\n0.500820 0.751252 0.001512 Si\n0.994289 0.994289 0.994289 C\n0.347339 0.056699 0.357667 O\n0.656106 0.048797 0.646453 O\n0.934851 0.111890 0.938268 O\n0.447479 0.151325 0.861319 O\n0.552181 0.151672 0.144021 O\n0.151672 0.144021 0.552181 O\n0.849877 0.142370 0.448420 O\n0.640154 0.349607 0.953167 O\n0.357667 0.347339 0.056699 O\n0.951799 0.360957 0.649951 O\n0.056699 0.357667 0.347339 O\n0.142370 0.448420 0.849877 O\n0.861319 0.447479 0.151325 O\n0.860169 0.550245 0.851446 O\n0.144021 0.552181 0.151672 O\n0.953167 0.640154 0.349607 O\n0.048797 0.646453 0.656106 O\n0.360957 0.649951 0.951799 O\n0.646453 0.656106 0.048797 O\n0.151325 0.861319 0.447479 O\n0.851446 0.860169 0.550245 O\n0.550245 0.851446 0.860169 O\n0.448420 0.849877 0.142370 O\n0.938268 0.934851 0.111890 O\n0.111890 0.938268 0.934851 O\n0.349607 0.953167 0.640154 O\n0.649951 0.951799 0.360957 O\n",
"nsites": 48,
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"elements": [
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"Si",
"C",
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],
"chemical_system": "Al-C-Na-O-Si",
"density": 2.1075085198792656,
"density_atomic": 0.06357015123874689,
"volume": 755.0713513285357,
"volume_molar": 9.473220753216365,
"formula_full": "Na8 Al6 Si6 C1 O27",
"formula_reduced": "Na8Al6Si6CO27",
"formula_anonymous": "AB6C6D8E27",
"energy": -353.51090702,
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"updated_at": "2021-11-28T01:35:25.275000Z",
"spacegroup": 146
},
{
"id": "mp-1267080",
"created_at": "2022-09-04T14:41:51.453327Z",
"structure_string": "Si16 Ni8 O48\n1.0\n5.053499 0.002162 -0.001749\n0.005815 11.308040 0.008652\n-0.005590 0.011960 18.401509\nSi Ni O\n16 8 48\ndirect\n0.644218 0.668698 0.231497 Si\n0.760457 0.830681 0.517713 Si\n0.740773 0.828626 0.016423 Si\n0.855863 0.169073 0.768554 Si\n0.145860 0.330656 0.268670 Si\n0.353353 0.830918 0.731009 Si\n0.259019 0.671138 0.517144 Si\n0.753807 0.328916 0.983832 Si\n0.744393 0.329179 0.484024 Si\n0.853418 0.669105 0.731595 Si\n0.355695 0.330047 0.769236 Si\n0.645942 0.169262 0.267697 Si\n0.244961 0.169599 0.482829 Si\n0.143668 0.830022 0.230237 Si\n0.240574 0.670356 0.016140 Si\n0.254272 0.171114 0.983863 Si\n0.458037 0.025445 0.125171 Ni\n0.541265 0.976219 0.874862 Ni\n0.962676 0.975910 0.373473 Ni\n0.039231 0.027973 0.625284 Ni\n0.459932 0.525064 0.375059 Ni\n0.543150 0.473737 0.625826 Ni\n0.957209 0.474885 0.125290 Ni\n0.040679 0.524404 0.874938 Ni\n0.792146 0.559784 0.676901 O\n0.311804 0.062770 0.927826 O\n0.210881 0.439423 0.323736 O\n0.775152 0.372591 0.067895 O\n0.274796 0.127420 0.067863 O\n0.951791 0.216768 0.968710 O\n0.821888 0.609658 0.812080 O\n0.175351 0.889373 0.310777 O\n0.786322 0.878244 0.434506 O\n0.825246 0.113358 0.687502 O\n0.290394 0.440078 0.823299 O\n0.724811 0.372670 0.567981 O\n0.686154 0.937048 0.072250 O\n0.324910 0.891231 0.811522 O\n0.711320 0.059872 0.322586 O\n0.316846 0.565369 0.574858 O\n0.286657 0.940211 0.677096 O\n0.153743 0.718841 0.720680 O\n0.343817 0.717922 0.219362 O\n0.541970 0.716926 0.030722 O\n0.721277 0.873252 0.932363 O\n0.674989 0.612503 0.313038 O\n0.811890 0.437068 0.927708 O\n0.155577 0.218488 0.781845 O\n0.235350 0.119083 0.565398 O\n0.675298 0.112153 0.186636 O\n0.689260 0.437463 0.427662 O\n0.274946 0.624365 0.433679 O\n0.186691 0.561779 0.072285 O\n0.653297 0.780698 0.719660 O\n0.206699 0.938579 0.174898 O\n0.843663 0.780341 0.218558 O\n0.845553 0.281023 0.280215 O\n0.808548 0.937324 0.574622 O\n0.218753 0.628554 0.931754 O\n0.194601 0.065255 0.423360 O\n0.345218 0.218434 0.279882 O\n0.041299 0.781471 0.031919 O\n0.458334 0.783172 0.529477 O\n0.655899 0.280921 0.781778 O\n0.451728 0.283278 0.968670 O\n0.543982 0.218818 0.468142 O\n0.043845 0.280805 0.469171 O\n0.325017 0.386910 0.687751 O\n0.708076 0.559240 0.176961 O\n0.958409 0.718431 0.532203 O\n0.176826 0.390075 0.188068 O\n0.790525 0.059929 0.823779 O\n",
"nsites": 72,
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],
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"density_atomic": 0.06846993177588757,
"volume": 1051.556473514051,
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"formula_full": "Si16 Ni8 O48",
"formula_reduced": "Si2NiO6",
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"energy": -528.88992957,
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"updated_at": "2021-11-28T01:35:25.683000Z",
"spacegroup": 1
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{
"id": "mp-1517441",
"created_at": "2022-09-04T14:41:46.519775Z",
"structure_string": "K1 La1 Ni1 Sb1 O6\n1.0\n-0.000000 -3.997319 -3.997319\n3.997319 0.000000 -3.997319\n3.997319 -3.997319 0.000000\nK La Ni Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n-0.000000 -0.000000 -0.000000 Ni\n0.500000 0.500000 0.500000 Sb\n0.747843 0.252157 0.252157 O\n0.252157 0.747843 0.747843 O\n0.747843 0.252157 0.747843 O\n0.252157 0.747843 0.252157 O\n0.747843 0.747843 0.252157 O\n0.252157 0.252157 0.747843 O\n",
"nsites": 10,
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"formula_full": "K1 La1 Ni1 Sb1 O6",
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"spacegroup": 216
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{
"id": "mp-1236149",
"created_at": "2022-09-04T14:41:46.537114Z",
"structure_string": "Li1 Ta4 O12\n1.0\n6.855874 -0.000467 0.000101\n-2.285732 6.463642 -0.000118\n-2.284989 -3.231660 5.598082\nLi Ta O\n1 4 12\ndirect\n0.000007 0.000007 0.000002 Li\n0.999996 0.499984 0.999972 Ta\n0.000020 0.000038 0.500021 Ta\n0.499990 0.499976 0.500001 Ta\n0.499994 0.000001 0.000005 Ta\n0.240446 0.989496 0.749048 O\n0.010505 0.250944 0.759555 O\n0.240449 0.491402 0.250953 O\n0.250953 0.759558 0.010512 O\n0.508599 0.749048 0.759545 O\n0.250950 0.240443 0.491389 O\n0.749041 0.759543 0.508590 O\n0.491398 0.250957 0.240446 O\n0.749053 0.240453 0.989505 O\n0.759552 0.508601 0.749046 O\n0.989498 0.749044 0.240457 O\n0.759550 0.010505 0.250952 O\n",
"nsites": 17,
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"formula_full": "Li1 Ta4 O12",
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"spacegroup": 204
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{
"id": "mp-760821",
"created_at": "2022-09-04T14:41:54.377381Z",
"structure_string": "Li6 Mn8 O16\n1.0\n6.012395 0.000000 0.000000\n-0.322207 6.010717 0.000000\n-0.005272 -0.107531 8.020089\nLi Mn O\n6 8 16\ndirect\n0.013142 0.486238 0.997888 Li\n0.244621 0.252300 0.748675 Li\n0.751440 0.748007 0.748586 Li\n0.490078 0.010489 0.499212 Li\n0.758571 0.743140 0.247361 Li\n0.249981 0.249563 0.247985 Li\n0.250916 0.749691 0.748457 Mn\n0.001338 0.497818 0.497927 Mn\n0.500964 0.502315 0.497497 Mn\n0.750102 0.248477 0.248297 Mn\n0.997814 0.999248 0.498718 Mn\n0.502710 0.499122 0.997681 Mn\n0.999907 0.996167 0.998587 Mn\n0.499079 0.999350 0.998013 Mn\n0.253431 0.768946 0.989038 O\n0.471847 0.528245 0.750195 O\n0.020892 0.519245 0.737551 O\n0.753170 0.269551 0.488752 O\n0.279575 0.235160 0.997805 O\n0.028555 0.969879 0.745511 O\n0.479820 0.978762 0.759197 O\n0.784925 0.730383 0.498133 O\n0.247272 0.729253 0.507647 O\n0.981876 0.476771 0.258738 O\n0.530530 0.471341 0.245368 O\n0.219227 0.263562 0.498001 O\n0.518105 0.021763 0.236875 O\n0.970285 0.026334 0.251262 O\n0.717349 0.766865 0.998272 O\n0.747346 0.228010 0.007290 O\n",
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"volume": 289.8364311480948,
"volume_molar": 5.8181192858329185,
"formula_full": "Li6 Mn8 O16",
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"energy": -225.65160485,
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{
"id": "mp-1094567",
"created_at": "2022-09-04T14:41:46.522861Z",
"structure_string": "Li1 Mg3\n1.0\n-2.273176 2.273176 4.242211\n2.273176 -2.273176 4.242211\n2.273176 2.273176 -4.242211\nLi Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n",
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{
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"structure_string": "Mg18 Si10\n1.0\n6.978496 0.000000 0.000000\n-3.488519 6.665905 0.000000\n-3.310591 -1.921307 12.040396\nMg Si\n18 10\ndirect\n0.106161 0.780632 0.646656 Mg\n0.633771 0.043099 0.574705 Mg\n0.002370 0.364592 0.492699 Mg\n0.152932 0.761786 0.410244 Mg\n0.497902 0.656717 0.640344 Mg\n0.528967 0.368512 0.411184 Mg\n0.758379 0.083697 0.108621 Mg\n0.283343 0.938037 0.930402 Mg\n0.964492 0.697966 0.100853 Mg\n0.027689 0.370841 0.965111 Mg\n0.383463 0.280050 0.106943 Mg\n0.467211 0.627919 0.907326 Mg\n0.486066 0.994802 0.281791 Mg\n0.610203 0.044018 0.805056 Mg\n0.194516 0.466681 0.253324 Mg\n0.824915 0.594594 0.826263 Mg\n0.707368 0.717654 0.258688 Mg\n0.326191 0.236700 0.698978 Mg\n0.113685 0.061796 0.280598 Si\n0.973881 0.994307 0.460976 Si\n0.936701 0.988587 0.760665 Si\n0.931756 0.970433 0.957021 Si\n0.791902 0.398610 0.272268 Si\n0.034477 0.361385 0.746809 Si\n0.369238 0.711935 0.098440 Si\n0.604777 0.327248 0.945975 Si\n0.733623 0.412167 0.625152 Si\n0.554035 0.745218 0.432658 Si\n",
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"elements": [
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"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
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"updated_at": "2021-11-28T01:35:23.543000Z",
"spacegroup": 1
},
{
"id": "mp-1173344",
"created_at": "2022-09-04T14:41:51.688755Z",
"structure_string": "Rb4 N2 O7\n1.0\n4.258639 0.000000 0.000000\n1.784424 4.373476 0.000000\n1.181451 1.038044 16.076559\nRb N O\n4 2 7\ndirect\n0.430910 0.183478 0.105250 Rb\n0.119813 0.737129 0.379070 Rb\n0.826415 0.223033 0.573504 Rb\n0.786753 0.670102 0.914988 Rb\n0.793949 0.469693 0.224791 N\n0.168816 0.584803 0.738153 N\n0.145033 0.821683 0.028305 O\n0.606100 0.736073 0.245349 O\n0.977547 0.294382 0.281483 O\n0.120762 0.597497 0.663172 O\n0.541269 0.851197 0.494042 O\n0.513298 0.286000 0.842800 O\n0.445340 0.318935 0.759088 O\n",
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"elements": [
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],
"chemical_system": "N-O-Rb",
"density": 2.672376760191464,
"density_atomic": 0.04341628695614824,
"volume": 299.4268029675221,
"volume_molar": 13.870695036824646,
"formula_full": "Rb4 N2 O7",
"formula_reduced": "Rb4N2O7",
"formula_anonymous": "A2B4C7",
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"updated_at": "2021-11-28T01:35:29.554000Z",
"spacegroup": 1
},
{
"id": "mp-859877",
"created_at": "2022-09-04T14:41:46.529920Z",
"structure_string": "La2 Mg2 I10\n1.0\n5.512010 6.067715 0.000000\n-5.512010 6.067715 0.000000\n0.000000 5.971781 10.516035\nLa Mg I\n2 2 10\ndirect\n0.495852 0.994650 0.493647 La\n0.994650 0.495852 0.993647 La\n0.350802 0.648016 0.243527 Mg\n0.648016 0.350802 0.743527 Mg\n0.297035 0.921253 0.333786 I\n0.649656 0.716449 0.031001 I\n0.921253 0.297035 0.833786 I\n0.821354 0.165164 0.241224 I\n0.295656 0.352016 0.456915 I\n0.716449 0.649656 0.531001 I\n0.165164 0.821354 0.741224 I\n0.077932 0.686167 0.154702 I\n0.352016 0.295656 0.956915 I\n0.686167 0.077932 0.654702 I\n",
"nsites": 14,
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"elements": [
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"I"
],
"chemical_system": "I-La-Mg",
"density": 3.766338623625412,
"density_atomic": 0.019902647285333672,
"volume": 703.4240118557819,
"volume_molar": 30.25798866685306,
"formula_full": "La2 Mg2 I10",
"formula_reduced": "LaMgI5",
"formula_anonymous": "ABC5",
"energy": -49.79454117,
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"updated_at": "2021-11-28T01:35:26.462000Z",
"spacegroup": 9
},
{
"id": "mp-1221469",
"created_at": "2022-09-04T14:41:46.534126Z",
"structure_string": "Mo4 Ir1\n1.0\n11.853815 -1.387895 0.000000\n11.853815 1.387895 0.000000\n11.691315 0.000000 2.398406\nMo Ir\n4 1\ndirect\n0.602711 0.602711 0.602711 Mo\n0.200701 0.200701 0.200701 Mo\n0.799299 0.799299 0.799299 Mo\n0.397289 0.397289 0.397289 Mo\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 5,
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"elements": [
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"Ir"
],
"chemical_system": "Ir-Mo",
"density": 12.119558102836224,
"density_atomic": 0.06335815915349102,
"volume": 78.91643423362468,
"volume_molar": 9.504917504643412,
"formula_full": "Mo4 Ir1",
"formula_reduced": "Mo4Ir",
"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:35:23.671000Z",
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}
]
}