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{
"id": "mp-1210865",
"created_at": "2022-09-04T14:46:05.756948Z",
"structure_string": "Rb4 Zn2 S4 O28\n1.0\n-5.832906 0.000000 1.383513\n-0.343727 0.000000 -8.807036\n0.000000 -13.572201 0.000000\nRb Zn S O\n4 2 4 28\ndirect\n0.834932 0.626218 0.152470 Rb\n0.165068 0.373782 0.847530 Rb\n0.165068 0.873782 0.652470 Rb\n0.834932 0.126218 0.347530 Rb\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.752050 0.606340 0.860781 S\n0.247950 0.393660 0.139219 S\n0.247950 0.893660 0.360781 S\n0.752050 0.106340 0.639219 S\n0.534584 0.646095 0.829679 O\n0.465416 0.353905 0.170321 O\n0.465416 0.853905 0.329679 O\n0.534584 0.146095 0.670321 O\n0.713346 0.948035 0.594048 O\n0.286654 0.051965 0.405952 O\n0.286654 0.551965 0.094048 O\n0.713346 0.448035 0.905952 O\n0.344617 0.917217 0.866530 O\n0.655383 0.082783 0.133470 O\n0.655383 0.582783 0.366530 O\n0.344617 0.417217 0.633470 O\n0.853254 0.711637 0.942792 O\n0.146746 0.288363 0.057208 O\n0.146746 0.788363 0.442792 O\n0.853254 0.211637 0.557208 O\n0.413167 0.572123 0.623872 O\n0.586833 0.427877 0.376128 O\n0.586833 0.927877 0.123872 O\n0.413167 0.072123 0.876128 O\n0.934889 0.006977 0.965794 O\n0.065111 0.993023 0.034206 O\n0.065111 0.493023 0.465794 O\n0.934889 0.506977 0.534206 O\n0.913791 0.613805 0.777801 O\n0.086209 0.386195 0.222199 O\n0.086209 0.886195 0.277801 O\n0.913791 0.113805 0.722199 O\n",
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},
{
"id": "mp-1220143",
"created_at": "2022-09-04T14:46:07.162379Z",
"structure_string": "Ni4 O6\n1.0\n2.785874 4.733447 0.000000\n-2.785874 4.733447 0.000000\n0.000000 3.270051 5.017548\nNi O\n4 6\ndirect\n0.181814 0.994937 0.500077 Ni\n0.829114 0.661701 0.509206 Ni\n0.994937 0.181814 0.000077 Ni\n0.661701 0.829114 0.009206 Ni\n0.288601 0.093195 0.128660 O\n0.918889 0.827864 0.134383 O\n0.657290 0.463311 0.102675 O\n0.093195 0.288601 0.628660 O\n0.827864 0.918889 0.634383 O\n0.463311 0.657290 0.602675 O\n",
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"volume": 132.33067275079378,
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"formula_full": "Ni4 O6",
"formula_reduced": "Ni2O3",
"formula_anonymous": "A2B3",
"energy": -58.66685295,
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"updated_at": "2021-11-28T01:37:22.103000Z",
"spacegroup": 9
},
{
"id": "mp-761145",
"created_at": "2022-09-04T14:44:25.048149Z",
"structure_string": "V6 O2 F14\n1.0\n0.000020 0.000173 4.024911\n7.726913 -0.001117 -2.012420\n-0.001450 9.973285 0.000428\nV O F\n6 2 14\ndirect\n0.539848 0.079820 0.250013 V\n0.678951 0.357850 0.573221 V\n0.678968 0.358044 0.926954 V\n0.321109 0.642172 0.072981 V\n0.320828 0.641860 0.426804 V\n0.460170 0.920211 0.749965 V\n0.706700 0.413344 0.750172 O\n0.293334 0.586699 0.249815 O\n0.037636 0.075392 0.249977 F\n0.552780 0.105365 0.614294 F\n0.552756 0.105397 0.885701 F\n0.634096 0.268173 0.116353 F\n0.634141 0.268213 0.383519 F\n0.198798 0.397534 0.965803 F\n0.198766 0.397547 0.534121 F\n0.801285 0.602522 0.034208 F\n0.801183 0.602395 0.465926 F\n0.365856 0.731766 0.616509 F\n0.365938 0.731857 0.883644 F\n0.447298 0.894684 0.114301 F\n0.447190 0.894555 0.385717 F\n0.962372 0.924600 0.750004 F\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "V6 O2 F14",
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},
{
"id": "mp-774232",
"created_at": "2022-09-04T14:46:11.224764Z",
"structure_string": "Li4 Cr3 Ni3 Sb2 O16\n1.0\n5.912274 0.000000 0.000000\n-2.940125 5.146066 0.000000\n-0.051203 -0.179736 9.622674\nLi Cr Ni Sb O\n4 3 3 2 16\ndirect\n0.336043 0.676153 0.099996 Li\n0.003850 0.002617 0.011833 Li\n0.001602 0.998450 0.506881 Li\n0.661896 0.332800 0.598247 Li\n0.162381 0.817403 0.781483 Cr\n0.660269 0.829928 0.786241 Cr\n0.823164 0.653726 0.280591 Cr\n0.171980 0.340291 0.788247 Ni\n0.340910 0.169409 0.288313 Ni\n0.831218 0.171699 0.288299 Ni\n0.331072 0.659799 0.509741 Sb\n0.667296 0.328530 0.011393 Sb\n0.159077 0.823365 0.403961 O\n0.477323 0.962173 0.657422 O\n0.335453 0.690533 0.892047 O\n0.001322 0.985210 0.696827 O\n0.987779 0.984013 0.202299 O\n0.664925 0.824013 0.405168 O\n0.032540 0.527275 0.655040 O\n0.482493 0.520396 0.654712 O\n0.833674 0.665107 0.901322 O\n0.157756 0.321057 0.406150 O\n0.531549 0.499111 0.152459 O\n0.967562 0.497152 0.152963 O\n0.685549 0.358445 0.389430 O\n0.328104 0.156639 0.906770 O\n0.525948 0.042949 0.157379 O\n0.836968 0.161755 0.906946 O\n",
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],
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"density": 4.874049246681162,
"density_atomic": 0.09563841140192393,
"volume": 292.76939662170855,
"volume_molar": 6.296780416700705,
"formula_full": "Li4 Cr3 Ni3 Sb2 O16",
"formula_reduced": "Li4Cr3Ni3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.83478472,
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},
{
"id": "mp-505731",
"created_at": "2022-09-04T14:42:03.243725Z",
"structure_string": "Ba8 Co4 P8 O32\n1.0\n9.019694 0.000000 0.000000\n0.000000 5.385569 0.000000\n0.000000 5.104129 16.318365\nBa Co P O\n8 4 8 32\ndirect\n0.202211 0.689513 0.518638 Ba\n0.702211 0.310487 0.981362 Ba\n0.797789 0.310487 0.481362 Ba\n0.297789 0.689513 0.018638 Ba\n0.655960 0.521151 0.230573 Ba\n0.155960 0.478849 0.269427 Ba\n0.344040 0.478849 0.769427 Ba\n0.844040 0.521151 0.730573 Ba\n0.017115 0.095597 0.135541 Co\n0.517115 0.904403 0.364459 Co\n0.482885 0.095597 0.635541 Co\n0.982885 0.904403 0.864459 Co\n0.890398 0.917923 0.333875 P\n0.390398 0.082077 0.166125 P\n0.109602 0.082077 0.666125 P\n0.609602 0.917923 0.833875 P\n0.906651 0.685370 0.076595 P\n0.593349 0.685370 0.576595 P\n0.093349 0.314630 0.923405 P\n0.406651 0.314630 0.423405 P\n0.975169 0.893726 0.256655 O\n0.475169 0.106274 0.243345 O\n0.024831 0.106274 0.743345 O\n0.524831 0.893726 0.756655 O\n0.887929 0.206767 0.334282 O\n0.387929 0.793233 0.165718 O\n0.112071 0.793233 0.665718 O\n0.612071 0.206767 0.834282 O\n0.729003 0.813798 0.329726 O\n0.229003 0.186202 0.170274 O\n0.270997 0.186202 0.670274 O\n0.770997 0.813798 0.829726 O\n0.969063 0.741539 0.411738 O\n0.469063 0.258461 0.088262 O\n0.030937 0.258461 0.588262 O\n0.530937 0.741539 0.911738 O\n0.867267 0.395593 0.125234 O\n0.367267 0.604407 0.374766 O\n0.132733 0.604407 0.874766 O\n0.632733 0.395593 0.625234 O\n0.598811 0.716894 0.484542 O\n0.098811 0.283106 0.015458 O\n0.401189 0.283106 0.515458 O\n0.901189 0.716894 0.984542 O\n0.707564 0.866537 0.600416 O\n0.207564 0.133463 0.899584 O\n0.061526 0.749820 0.107070 O\n0.792436 0.866537 0.100416 O\n0.438474 0.749820 0.607070 O\n0.938474 0.250180 0.892930 O\n0.561526 0.250180 0.392930 O\n0.292436 0.133463 0.399584 O\n",
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"volume": 792.6839072793723,
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"formula_full": "Ba8 Co4 P8 O32",
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"updated_at": "2021-11-28T01:35:37.804000Z",
"spacegroup": 14
},
{
"id": "mp-1101349",
"created_at": "2022-09-04T14:46:03.686288Z",
"structure_string": "Ti2 Mn4 O12\n1.0\n5.102838 0.003978 0.000004\n-2.560922 4.413690 -0.000004\n0.000007 -0.000005 9.700142\nTi Mn O\n2 4 12\ndirect\n0.000000 0.999997 0.000003 Ti\n0.499999 0.500002 0.500001 Ti\n0.166732 0.833267 0.500001 Mn\n0.333268 0.666731 0.999996 Mn\n0.666733 0.333265 0.000000 Mn\n0.833267 0.166736 0.500001 Mn\n0.999970 0.660892 0.099312 O\n0.000032 0.339103 0.900685 O\n0.160893 0.499968 0.400685 O\n0.500032 0.839110 0.599316 O\n0.160477 0.160480 0.599705 O\n0.339522 0.339523 0.099702 O\n0.660479 0.660474 0.900295 O\n0.339109 0.000035 0.900686 O\n0.839522 0.839525 0.400297 O\n0.499967 0.160895 0.400685 O\n0.839107 0.500036 0.599317 O\n0.660891 0.999962 0.099312 O\n",
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{
"id": "mp-1182296",
"created_at": "2022-09-04T14:43:15.969583Z",
"structure_string": "Dy2 N6 O30\n1.0\n7.615787 0.281609 0.213920\n3.976426 7.554629 3.240615\n0.154769 -0.076395 12.410095\nDy N O\n2 6 30\ndirect\n0.934774 0.635963 0.717359 Dy\n0.065226 0.364037 0.282641 Dy\n0.913335 0.844200 0.489747 N\n0.086665 0.155800 0.510253 N\n0.844067 0.737183 0.185872 N\n0.155933 0.262817 0.814128 N\n0.922402 0.847430 0.831125 N\n0.077598 0.152570 0.168875 N\n0.569120 0.646646 0.476989 O\n0.430880 0.353354 0.523011 O\n0.095459 0.355323 0.701551 O\n0.904541 0.644677 0.298449 O\n0.471161 0.587742 0.715504 O\n0.528839 0.412258 0.284496 O\n0.758411 0.860496 0.790694 O\n0.241589 0.139504 0.209306 O\n0.083002 0.716076 0.559660 O\n0.916998 0.283924 0.440340 O\n0.090399 0.713761 0.821200 O\n0.909601 0.286239 0.178800 O\n0.725271 0.896486 0.144715 O\n0.274729 0.103514 0.855285 O\n0.555009 0.662919 0.963631 O\n0.444991 0.337081 0.036369 O\n0.078523 0.360892 0.876870 O\n0.921477 0.639108 0.123130 O\n0.752012 0.852234 0.531841 O\n0.247988 0.147766 0.468159 O\n0.909829 0.947084 0.394459 O\n0.090171 0.052916 0.605541 O\n0.560129 0.248230 0.610469 O\n0.439871 0.751770 0.389531 O\n0.923662 0.947594 0.873146 O\n0.076338 0.052406 0.126854 O\n0.631961 0.565961 0.752815 O\n0.368039 0.434039 0.247185 O\n0.591907 0.270604 0.989367 O\n0.408093 0.729396 0.010633 O\n",
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"volume": 701.8226923015721,
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"energy": -235.26610273,
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},
{
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"created_at": "2022-09-04T14:40:55.697806Z",
"structure_string": "Zn2 N4 Cl4\n1.0\n-4.012824 4.064477 4.230953\n4.012824 -4.064477 4.230953\n4.012824 4.064477 -4.230953\nZn N Cl\n2 4 4\ndirect\n0.250000 0.646595 0.396595 Zn\n0.750000 0.353405 0.603405 Zn\n0.042424 0.280598 0.238175 N\n0.542424 0.304249 0.761825 N\n0.957576 0.719402 0.761825 N\n0.457576 0.695751 0.238175 N\n0.000987 0.738778 0.239765 Cl\n0.999013 0.261222 0.760235 Cl\n0.500987 0.261222 0.262210 Cl\n0.499013 0.738778 0.737790 Cl\n",
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{
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Sb2 N4 F10\n1.0\n3.273862 -7.687243 0.000000\n3.273862 7.687243 0.000000\n0.000000 0.000000 6.858876\nSb N F\n2 4 10\ndirect\n0.874444 0.125556 0.750000 Sb\n0.125556 0.874444 0.250000 Sb\n0.441214 0.558786 0.250000 N\n0.558786 0.441214 0.750000 N\n0.245413 0.754587 0.750000 N\n0.754587 0.245413 0.250000 N\n0.752794 0.247206 0.750000 F\n0.247206 0.752794 0.250000 F\n0.700345 0.899283 0.940820 F\n0.899283 0.700345 0.059180 F\n0.700345 0.899283 0.559180 F\n0.899283 0.700345 0.440820 F\n0.299655 0.100717 0.059180 F\n0.100717 0.299655 0.940820 F\n0.299655 0.100717 0.440820 F\n0.100717 0.299655 0.559180 F\n",
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"volume": 345.23429067190847,
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"formula_full": "Sb2 N4 F10",
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{
"id": "mp-504230",
"created_at": "2022-09-04T14:47:07.261362Z",
"structure_string": "Li2 Co4 P6 O20\n1.0\n4.267578 6.897223 0.000000\n-4.267578 6.897223 0.000000\n0.000000 5.052356 7.649782\nLi Co P O\n2 4 6 20\ndirect\n0.403260 0.596740 0.250000 Li\n0.596740 0.403260 0.750000 Li\n0.702323 0.756529 0.456493 Co\n0.297677 0.243471 0.543507 Co\n0.756529 0.702323 0.956493 Co\n0.243471 0.297677 0.043507 Co\n0.439313 0.829010 0.808622 P\n0.829010 0.439313 0.308622 P\n0.078388 0.921612 0.750000 P\n0.170990 0.560687 0.691378 P\n0.560687 0.170990 0.191378 P\n0.921612 0.078388 0.250000 P\n0.827903 0.214518 0.369882 O\n0.092280 0.123149 0.628309 O\n0.453833 0.034428 0.692322 O\n0.965572 0.546167 0.807678 O\n0.241916 0.520895 0.520580 O\n0.907720 0.876851 0.371691 O\n0.785482 0.172097 0.130118 O\n0.679412 0.568470 0.211120 O\n0.320588 0.431530 0.788880 O\n0.172097 0.785482 0.630118 O\n0.214518 0.827903 0.869882 O\n0.034428 0.453833 0.192322 O\n0.546167 0.965572 0.307678 O\n0.876851 0.907720 0.871691 O\n0.123149 0.092280 0.128309 O\n0.520895 0.241916 0.020580 O\n0.479105 0.758084 0.979420 O\n0.568470 0.679412 0.711120 O\n0.431530 0.320588 0.288880 O\n0.758084 0.479105 0.479420 O\n",
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]
}