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{
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"results": [
{
"id": "mp-14398",
"created_at": "2022-09-04T14:40:18.969198Z",
"structure_string": "Ca1 Sn1 B2 O6\n1.0\n5.629585 -2.459861 0.000000\n5.629585 2.459861 0.000000\n4.554743 0.000000 4.122799\nCa Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.760691 0.760691 0.760691 B\n0.239309 0.239309 0.239309 B\n0.491210 0.730121 0.052652 O\n0.730121 0.052652 0.491210 O\n0.947348 0.508790 0.269879 O\n0.508790 0.269879 0.947348 O\n0.269879 0.947348 0.508790 O\n0.052652 0.491210 0.730121 O\n",
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"formula_full": "Ca1 Sn1 B2 O6",
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{
"id": "mp-760921",
"created_at": "2022-09-04T14:39:06.851134Z",
"structure_string": "Co8 O4 F12\n1.0\n3.262369 -3.432344 0.000000\n3.262369 3.432344 0.000000\n0.000000 0.000000 12.236696\nCo O F\n8 4 12\ndirect\n0.959764 0.959764 0.000000 Co\n0.022558 0.022558 0.249469 Co\n0.024170 0.024170 0.500000 Co\n0.022558 0.022558 0.750531 Co\n0.492269 0.492269 0.124877 Co\n0.488736 0.488736 0.625564 Co\n0.488736 0.488736 0.374436 Co\n0.492269 0.492269 0.875123 Co\n0.318547 0.318547 0.248494 O\n0.318547 0.318547 0.751506 O\n0.316533 0.316533 0.500000 O\n0.663394 0.663394 0.000000 O\n0.789808 0.193668 0.125298 F\n0.812991 0.204424 0.621839 F\n0.812991 0.204424 0.378161 F\n0.789808 0.193668 0.874702 F\n0.277676 0.277676 0.000000 F\n0.706166 0.706166 0.251479 F\n0.700126 0.700126 0.500000 F\n0.706166 0.706166 0.748521 F\n0.193668 0.789808 0.125298 F\n0.204424 0.812991 0.621839 F\n0.204424 0.812991 0.378161 F\n0.193668 0.789808 0.874702 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Co8 O4 F12",
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"updated_at": "2021-11-28T01:34:38.043000Z",
"spacegroup": 38
},
{
"id": "mp-25378",
"created_at": "2022-09-04T14:48:03.032123Z",
"structure_string": "Cu1 O2\n1.0\n4.640205 -1.472334 0.000000\n4.640205 1.472334 0.000000\n4.173034 0.000000 2.507001\nCu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.265132 0.265132 0.265132 O\n0.734868 0.734868 0.734868 O\n",
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"elements": [
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],
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"volume": 34.255318648451755,
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"formula_full": "Cu1 O2",
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"formula_anonymous": "AB2",
"energy": -15.58446137,
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"updated_at": "2021-11-28T01:38:22.978000Z",
"spacegroup": 166
},
{
"id": "mp-567146",
"created_at": "2022-09-04T14:47:20.456145Z",
"structure_string": "Si6 P2 H54 C18 Br2 N4\n1.0\n9.205100 0.000000 0.000000\n4.444472 8.676585 0.000000\n1.912699 2.401826 12.294976\nSi P H C Br N\n6 2 54 18 2 4\ndirect\n0.211006 0.016888 0.766398 Si\n0.116599 0.552049 0.205410 Si\n0.230239 0.727022 0.333624 Si\n0.788994 0.983112 0.233602 Si\n0.883401 0.447951 0.794590 Si\n0.769761 0.272978 0.666376 Si\n0.098735 0.918863 0.062453 P\n0.901265 0.081137 0.937547 P\n0.255673 0.404706 0.056746 H\n0.626300 0.508534 0.912339 H\n0.850779 0.618576 0.607107 H\n0.961233 0.033545 0.589195 H\n0.368500 0.752943 0.725582 H\n0.842004 0.186814 0.291026 H\n0.785893 0.754956 0.373797 H\n0.149221 0.381424 0.392893 H\n0.147885 0.134552 0.569277 H\n0.152042 0.017438 0.294204 H\n0.655616 0.652611 0.673507 H\n0.642242 0.938660 0.406653 H\n0.344384 0.347389 0.326493 H\n0.373700 0.491466 0.087661 H\n0.443660 0.741806 0.190485 H\n0.495123 0.925691 0.806803 H\n0.556340 0.258194 0.809515 H\n0.319764 0.600863 0.519622 H\n0.374826 0.103823 0.854583 H\n0.717079 0.530870 0.534962 H\n0.282921 0.469130 0.465038 H\n0.752453 0.082260 0.580416 H\n0.221696 0.273865 0.285985 H\n0.377746 0.924631 0.931008 H\n0.157996 0.813186 0.708974 H\n0.847958 0.982562 0.705796 H\n0.835642 0.575881 0.265795 H\n0.928060 0.458338 0.165156 H\n0.504877 0.074309 0.193197 H\n0.235189 0.745495 0.841047 H\n0.200382 0.607157 0.007235 H\n0.503458 0.456309 0.745610 H\n0.842186 0.665525 0.126077 H\n0.214107 0.245044 0.626203 H\n0.625174 0.896177 0.145417 H\n0.799618 0.392843 0.992765 H\n0.071940 0.541662 0.834844 H\n0.157814 0.334475 0.873923 H\n0.778304 0.726135 0.714015 H\n0.680236 0.399137 0.480378 H\n0.116266 0.630543 0.512248 H\n0.038767 0.966455 0.410805 H\n0.764811 0.254505 0.158953 H\n0.474823 0.330920 0.678308 H\n0.631500 0.247057 0.274418 H\n0.852115 0.865448 0.430723 H\n0.883734 0.369457 0.487752 H\n0.164358 0.424119 0.734205 H\n0.496542 0.543691 0.254390 H\n0.744327 0.595294 0.943254 H\n0.525177 0.669080 0.321692 H\n0.622254 0.075369 0.068992 H\n0.247547 0.917740 0.419584 H\n0.357758 0.061340 0.593347 H\n0.622096 0.007769 0.151656 C\n0.158147 0.926989 0.366202 C\n0.762822 0.407050 0.530680 C\n0.248691 0.511333 0.077199 C\n0.910654 0.566360 0.189291 C\n0.756340 0.185923 0.239991 C\n0.556735 0.335704 0.730811 C\n0.767653 0.874188 0.374199 C\n0.232347 0.125812 0.625801 C\n0.089346 0.433640 0.810709 C\n0.377904 0.992231 0.848344 C\n0.237178 0.592950 0.469320 C\n0.782047 0.625895 0.685890 C\n0.443265 0.664296 0.269189 C\n0.217953 0.374105 0.314110 C\n0.243660 0.814077 0.760009 C\n0.751309 0.488667 0.922801 C\n0.841853 0.073011 0.633798 C\n0.133563 0.137872 0.082127 Br\n0.866437 0.862128 0.917873 Br\n0.007100 0.126812 0.823931 N\n0.902535 0.275993 0.754640 N\n0.992900 0.873188 0.176069 N\n0.097465 0.724007 0.245360 N\n",
"nsites": 86,
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"elements": [
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"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.2123074190449494,
"density_atomic": 0.08757767862168205,
"volume": 981.9853797621504,
"volume_molar": 6.876342071150844,
"formula_full": "Si6 P2 H54 C18 Br2 N4",
"formula_reduced": "Si3PH27C9BrN2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -449.85738038,
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"updated_at": "2021-11-28T01:38:00.941000Z",
"spacegroup": 2
},
{
"id": "mp-1290512",
"created_at": "2022-09-04T14:40:08.821759Z",
"structure_string": "Mn6 Cr6 O16\n1.0\n-4.375600 -0.024275 -4.270813\n0.001927 -4.292193 -4.296185\n-4.385433 -8.521335 4.234047\nMn Cr O\n6 6 16\ndirect\n0.812447 0.375215 0.437136 Mn\n0.312616 0.374981 0.937495 Mn\n0.505500 0.996247 0.500641 Mn\n0.119430 0.753517 0.374688 Mn\n0.618883 0.753546 0.874612 Mn\n0.006178 0.996472 0.000295 Mn\n0.063209 0.374770 0.187595 Cr\n0.562005 0.375183 0.687220 Cr\n0.563030 0.875006 0.187773 Cr\n0.062071 0.875168 0.687339 Cr\n0.562960 0.374607 0.187796 Cr\n0.062166 0.374957 0.687355 Cr\n0.423006 0.143038 0.291716 O\n0.922152 0.142948 0.791869 O\n0.702242 0.607180 0.083416 O\n0.201638 0.607173 0.583238 O\n0.674736 0.123453 0.078091 O\n0.174063 0.122877 0.578938 O\n0.215499 0.578194 0.067188 O\n0.714676 0.578430 0.567169 O\n0.215444 0.138550 0.067097 O\n0.714393 0.138582 0.567171 O\n0.451165 0.626522 0.297086 O\n0.950135 0.626784 0.796578 O\n0.910469 0.171461 0.307619 O\n0.409559 0.172085 0.807613 O\n0.910610 0.611568 0.307608 O\n0.409716 0.611485 0.807658 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.66201733005742,
"density_atomic": 0.08757945980623172,
"volume": 319.70966779139303,
"volume_molar": 6.876202220616453,
"formula_full": "Mn6 Cr6 O16",
"formula_reduced": "Mn3Cr3O8",
"formula_anonymous": "A3B3C8",
"energy": -255.18283325,
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"spacegroup": 12
},
{
"id": "mp-1293112",
"created_at": "2022-09-04T14:40:15.189577Z",
"structure_string": "Li2 Ti2 V3 O10\n1.0\n5.212166 -0.129164 0.237401\n-1.057842 5.044247 -0.354191\n-2.192385 1.711141 7.220571\nLi Ti V O\n2 2 3 10\ndirect\n0.211449 0.551729 0.394043 Li\n0.783202 0.447092 0.608979 Li\n0.126046 0.007378 0.687415 Ti\n0.868604 0.989252 0.316679 Ti\n0.997813 0.503149 0.994974 V\n0.692940 0.959660 0.894690 V\n0.312793 0.044775 0.108098 V\n0.061387 0.215719 0.863191 O\n0.051572 0.772103 0.507007 O\n0.313728 0.791374 0.945755 O\n0.206363 0.275838 0.212989 O\n0.479416 0.153753 0.684997 O\n0.510482 0.837578 0.311822 O\n0.806171 0.713873 0.780256 O\n0.680640 0.214267 0.066949 O\n0.944329 0.228487 0.486575 O\n0.953066 0.793972 0.135582 O\n",
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"formula_full": "Li2 Ti2 V3 O10",
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"spacegroup": 1
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{
"id": "mp-1018067",
"created_at": "2022-09-04T14:43:20.346321Z",
"structure_string": "Cr1 Fe3\n1.0\n0.000000 2.837096 2.837096\n2.837096 0.000000 2.837096\n2.837096 2.837096 0.000000\nCr Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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{
"id": "mp-782656",
"created_at": "2022-09-04T14:43:08.197833Z",
"structure_string": "Co8 O4 F12\n1.0\n3.318247 4.566680 0.000000\n-3.318247 4.566680 0.000000\n0.000000 0.677004 9.041903\nCo O F\n8 4 12\ndirect\n0.893031 0.893031 0.602464 Co\n0.641627 0.641627 0.882536 Co\n0.500000 0.500000 0.500000 Co\n0.255652 0.255652 0.767891 Co\n0.744348 0.744348 0.232109 Co\n0.106969 0.106969 0.397536 Co\n0.358373 0.358373 0.117464 Co\n0.000000 0.000000 0.000000 Co\n0.781345 0.218655 0.500000 O\n0.224230 0.224230 0.968746 O\n0.775770 0.775770 0.031254 O\n0.218655 0.781345 0.500000 O\n0.947580 0.567839 0.739996 F\n0.567839 0.947580 0.739996 F\n0.479001 0.479001 0.730637 F\n0.969228 0.969228 0.231980 F\n0.726481 0.726481 0.460041 F\n0.273519 0.273519 0.539959 F\n0.030772 0.030772 0.768020 F\n0.520999 0.520999 0.269363 F\n0.695838 0.304162 0.000000 F\n0.432161 0.052420 0.260004 F\n0.052420 0.432161 0.260004 F\n0.304162 0.695838 0.000000 F\n",
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"formula_full": "Co8 O4 F12",
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"spacegroup": 12
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{
"id": "mp-849472",
"created_at": "2022-09-04T14:41:32.247026Z",
"structure_string": "Li5 Co7 O3 F13\n1.0\n6.038370 0.000000 0.000000\n3.001236 5.300420 0.000000\n3.009381 1.775714 9.988793\nLi Co O F\n5 7 3 13\ndirect\n0.753504 0.735450 0.749902 Li\n0.195349 0.697594 0.434845 Li\n0.804600 0.305537 0.564103 Li\n0.755089 0.250379 0.252737 Li\n0.315895 0.804505 0.064521 Li\n0.680303 0.221657 0.926079 Co\n0.003113 0.484304 0.991853 Co\n0.258518 0.733853 0.752262 Co\n0.238396 0.257851 0.759786 Co\n0.500269 0.994855 0.495214 Co\n0.253010 0.231906 0.258293 Co\n0.735653 0.750308 0.258123 Co\n0.349396 0.398940 0.870221 O\n0.891343 0.390008 0.868210 O\n0.397459 0.894886 0.369377 O\n0.877826 0.870403 0.868846 F\n0.117206 0.634050 0.631886 F\n0.619799 0.640022 0.625370 F\n0.379671 0.874691 0.863899 F\n0.138083 0.105785 0.632109 F\n0.597536 0.118234 0.626385 F\n0.865150 0.890691 0.367843 F\n0.628442 0.126695 0.132276 F\n0.390094 0.362172 0.369694 F\n0.118719 0.133806 0.131788 F\n0.880101 0.376919 0.370144 F\n0.107071 0.604655 0.135248 F\n0.648402 0.609844 0.128988 F\n",
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"volume": 319.70028106502764,
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"formula_full": "Li5 Co7 O3 F13",
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"energy": -165.09507686,
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"spacegroup": 1
},
{
"id": "mp-554270",
"created_at": "2022-09-04T14:42:49.810745Z",
"structure_string": "Tm4 Mn4 O12\n1.0\n5.270793 0.000000 0.000000\n0.000000 5.812419 0.000000\n0.000000 0.000000 7.453871\nTm Mn O\n4 4 12\ndirect\n0.479915 0.416309 0.750000 Tm\n0.520085 0.583691 0.250000 Tm\n0.020085 0.916309 0.750000 Tm\n0.979915 0.083691 0.250000 Tm\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.697636 0.326971 0.440004 O\n0.873729 0.546763 0.750000 O\n0.802364 0.826971 0.059996 O\n0.126271 0.453237 0.250000 O\n0.197636 0.173029 0.559996 O\n0.626271 0.046763 0.750000 O\n0.697636 0.326971 0.059996 O\n0.302364 0.673029 0.559996 O\n0.373729 0.953237 0.250000 O\n0.802364 0.826971 0.440004 O\n0.197636 0.173029 0.940004 O\n0.302364 0.673029 0.940004 O\n",
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"elements": [
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],
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"formula_full": "Tm4 Mn4 O12",
"formula_reduced": "TmMnO3",
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{
"id": "mp-557159",
"created_at": "2022-09-04T14:46:31.428174Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n0.000000 5.802426 8.116551\n3.636527 0.000000 8.116551\n3.636527 5.802426 0.000000\nV Cd P O\n4 2 4 20\ndirect\n0.635053 0.625230 0.093634 V\n0.156366 0.603917 0.614947 V\n0.646083 0.093634 0.625230 V\n0.624770 0.614947 0.603917 V\n0.000611 0.999389 0.999389 Cd\n0.250611 0.249389 0.249389 Cd\n0.797154 0.786178 0.202042 P\n0.047958 0.035374 0.452846 P\n0.214626 0.202042 0.786178 P\n0.463822 0.452846 0.035374 P\n0.867838 0.598776 0.344489 O\n0.390066 0.638966 0.891100 O\n0.358900 0.170132 0.859934 O\n0.973680 0.332729 0.997359 O\n0.335199 0.965302 0.690358 O\n0.917271 0.276320 0.553768 O\n0.672958 0.659266 0.823383 O\n0.651224 0.382162 0.061102 O\n0.844394 0.823383 0.659266 O\n0.696232 0.997359 0.332729 O\n0.252641 0.553768 0.276320 O\n0.590734 0.577042 0.405606 O\n0.188898 0.344489 0.598776 O\n0.905511 0.061102 0.382162 O\n0.559642 0.240859 0.914801 O\n0.426617 0.405606 0.577042 O\n0.079868 0.891100 0.638966 O\n0.009141 0.690358 0.965302 O\n0.611034 0.859934 0.170132 O\n0.284698 0.914801 0.240859 O\n",
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"elements": [
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],
"chemical_system": "Cd-O-P-V",
"density": 4.229628047726307,
"density_atomic": 0.08758370446690468,
"volume": 342.52947146505,
"volume_molar": 6.875868972036448,
"formula_full": "V4 Cd2 P4 O20",
"formula_reduced": "V2Cd(PO5)2",
"formula_anonymous": "AB2C2D10",
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"updated_at": "2021-11-28T01:37:36.664000Z",
"spacegroup": 43
},
{
"id": "mp-6766",
"created_at": "2022-09-04T14:48:10.355841Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n4.514953 4.945850 0.000000\n-4.514953 4.945850 0.000000\n0.000000 1.504845 5.112973\nCa Mg Si O\n2 2 4 12\ndirect\n0.701090 0.298910 0.750000 Ca\n0.298910 0.701090 0.250000 Ca\n0.092425 0.907575 0.750000 Mg\n0.907575 0.092425 0.250000 Mg\n0.806915 0.620611 0.232704 Si\n0.193085 0.379389 0.767296 Si\n0.379389 0.193085 0.267296 Si\n0.620611 0.806915 0.732704 Si\n0.364947 0.334800 0.497898 O\n0.665200 0.635053 0.002102 O\n0.635053 0.665200 0.502102 O\n0.334800 0.364947 0.997898 O\n0.611896 0.113313 0.180134 O\n0.886687 0.388104 0.319866 O\n0.388104 0.886687 0.819866 O\n0.113313 0.611896 0.680134 O\n0.027710 0.203315 0.857162 O\n0.796685 0.972290 0.642838 O\n0.972290 0.796685 0.142838 O\n0.203315 0.027710 0.357162 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.1494913064383816,
"density_atomic": 0.08758552270659722,
"volume": 228.3482404620454,
"volume_molar": 6.8757262318038235,
"formula_full": "Ca2 Mg2 Si4 O12",
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"updated_at": "2021-11-28T01:38:29.626000Z",
"spacegroup": 15
}
]
}