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{
"id": "mp-771396",
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"structure_string": "Li8 Fe18 O36\n1.0\n9.243038 0.029969 -0.000009\n0.084131 24.863005 -0.000091\n-0.000003 -0.000010 2.948122\nLi Fe O\n8 18 36\ndirect\n0.189669 0.983716 0.999999 Li\n0.188151 0.194731 0.000001 Li\n0.314811 0.696078 0.000001 Li\n0.311041 0.486599 0.000000 Li\n0.688365 0.515902 0.000001 Li\n0.688332 0.304959 0.999999 Li\n0.812675 0.802970 0.999993 Li\n0.810245 0.014886 0.000000 Li\n0.998942 0.501554 0.999998 Fe\n0.993598 0.104606 0.000002 Fe\n0.991873 0.309992 0.999998 Fe\n0.159748 0.587389 0.500001 Fe\n0.171870 0.804897 0.499998 Fe\n0.333659 0.306949 0.500001 Fe\n0.340517 0.084523 0.500001 Fe\n0.500228 0.812943 0.999988 Fe\n0.508278 0.606091 0.000016 Fe\n0.497920 0.997384 0.000000 Fe\n0.493226 0.395325 0.000000 Fe\n0.492443 0.190820 0.000002 Fe\n0.661035 0.911376 0.499997 Fe\n0.663194 0.696757 0.499998 Fe\n0.834266 0.193698 0.499999 Fe\n0.839755 0.415267 0.500000 Fe\n0.005727 0.690898 0.000006 Fe\n0.010296 0.893247 0.999998 Fe\n0.981821 0.418999 0.999998 O\n0.015996 0.585072 0.000006 O\n0.060433 0.941184 0.500002 O\n0.037235 0.161653 0.499994 O\n0.136896 0.664594 0.500005 O\n0.134783 0.754314 0.000001 O\n0.149381 0.506542 0.499997 O\n0.122475 0.290554 0.499998 O\n0.202446 0.857246 0.999991 O\n0.198250 0.084055 0.000000 O\n0.303449 0.584621 0.999997 O\n0.304083 0.358240 0.000000 O\n0.375963 0.788271 0.499986 O\n0.348739 0.002078 0.499998 O\n0.369107 0.255823 0.000003 O\n0.364811 0.163939 0.500002 O\n0.461384 0.662285 0.499994 O\n0.436187 0.442109 0.499996 O\n0.482467 0.079509 0.000002 O\n0.515045 0.914257 0.999998 O\n0.562139 0.558367 0.500027 O\n0.536914 0.338011 0.500007 O\n0.638148 0.835899 0.499989 O\n0.625640 0.747627 0.999988 O\n0.651478 0.991536 0.500002 O\n0.622702 0.210096 0.500003 O\n0.693881 0.644485 0.000018 O\n0.697298 0.415709 0.000002 O\n0.802724 0.910590 0.999997 O\n0.804565 0.142328 0.000000 O\n0.876682 0.713964 0.500007 O\n0.848819 0.496867 0.500000 O\n0.869764 0.244718 0.999998 O\n0.862642 0.335972 0.499998 O\n0.969202 0.837339 0.499991 O\n0.936588 0.057586 0.500006 O\n",
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"formula_full": "Li8 Fe18 O36",
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"spacegroup": 6
},
{
"id": "mp-998308",
"created_at": "2022-09-04T14:40:37.769328Z",
"structure_string": "Cs1 Sc1 Br3\n1.0\n5.519352 0.000000 0.000000\n0.000000 5.522903 0.000000\n0.000000 0.000992 5.523968\nCs Sc Br\n1 1 3\ndirect\n0.500000 0.999405 0.994253 Cs\n0.000000 0.503461 0.485426 Sc\n0.500000 0.504350 0.486767 Br\n0.000000 0.499318 0.985696 Br\n0.000000 0.003470 0.487860 Br\n",
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"elements": [
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"formula_full": "Cs1 Sc1 Br3",
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},
{
"id": "mp-1661518",
"created_at": "2022-09-04T14:40:37.637524Z",
"structure_string": "Li8 Ni6 Sb10 O32\n1.0\n-3.098746 5.367098 0.000010\n0.014945 0.008655 10.364435\n9.209847 5.317202 0.012389\nLi Ni Sb O\n8 6 10 32\ndirect\n0.499961 0.891541 0.165690 Li\n0.999983 0.901448 0.660375 Li\n0.500085 0.987260 0.502519 Li\n0.000148 0.981590 0.977052 Li\n0.499902 0.505289 0.502892 Li\n0.999952 0.503418 0.994873 Li\n0.000052 0.385177 0.320265 Li\n0.500121 0.388220 0.820162 Li\n0.000232 0.211269 0.824517 Ni\n0.246304 0.717194 0.419798 Ni\n0.753191 0.717004 0.419818 Ni\n0.500133 0.207222 0.330831 Ni\n0.747240 0.724148 0.921429 Ni\n0.252765 0.724092 0.921495 Ni\n0.499949 0.517307 0.180551 Sb\n0.999925 0.522029 0.679470 Sb\n0.999905 0.718550 0.173893 Sb\n0.499915 0.729050 0.672568 Sb\n0.999922 0.971484 0.347049 Sb\n0.500063 0.983190 0.842912 Sb\n0.746586 0.207710 0.078290 Sb\n0.246844 0.213259 0.585095 Sb\n0.253677 0.207724 0.078349 Sb\n0.753410 0.213241 0.585159 Sb\n0.500097 0.306094 0.995977 O\n0.000067 0.310494 0.502556 O\n0.500135 0.099007 0.154404 O\n0.000165 0.104177 0.661519 O\n0.000187 0.309578 0.993380 O\n0.500161 0.315789 0.507480 O\n0.999967 0.811358 0.009628 O\n0.499736 0.813818 0.507087 O\n0.000140 0.094802 0.125408 O\n0.500110 0.094699 0.671610 O\n0.499660 0.602723 0.347364 O\n0.999961 0.611674 0.844117 O\n0.999718 0.610340 0.329042 O\n0.499963 0.627566 0.830447 O\n0.999704 0.842046 0.486720 O\n0.499986 0.856996 0.982084 O\n0.766053 0.610107 0.088157 O\n0.268342 0.616423 0.594565 O\n0.233866 0.610083 0.088177 O\n0.731376 0.616406 0.594494 O\n0.742920 0.307037 0.233167 O\n0.240108 0.316823 0.737897 O\n0.257385 0.307080 0.233227 O\n0.760234 0.316757 0.738007 O\n0.222553 0.836377 0.256422 O\n0.716685 0.859920 0.756372 O\n0.777277 0.836448 0.256373 O\n0.283315 0.859963 0.756404 O\n0.278093 0.099480 0.439722 O\n0.751062 0.091863 0.916658 O\n0.722120 0.099447 0.439785 O\n0.249190 0.091884 0.916705 O\n",
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"density": 5.19557053265333,
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"formula_full": "Li8 Ni6 Sb10 O32",
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"updated_at": "2021-11-28T01:35:07.403000Z",
"spacegroup": 6
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{
"id": "mp-764747",
"created_at": "2022-09-04T14:40:38.130995Z",
"structure_string": "Fe12 O12 F12\n1.0\n9.460942 -0.024428 0.000000\n-0.036559 14.247483 0.000000\n0.000000 0.000000 3.085233\nFe O F\n12 12 12\ndirect\n0.000417 0.000761 0.000000 Fe\n0.019391 0.331724 0.000000 Fe\n0.003177 0.667012 0.000000 Fe\n0.256591 0.182262 0.500000 Fe\n0.251755 0.483480 0.500000 Fe\n0.221750 0.833023 0.500000 Fe\n0.488369 0.337216 0.000000 Fe\n0.515345 0.001255 0.000000 Fe\n0.514460 0.661803 0.000000 Fe\n0.752660 0.151850 0.500000 Fe\n0.757999 0.515678 0.500000 Fe\n0.719410 0.832124 0.500000 Fe\n0.095967 0.267107 0.500000 O\n0.094905 0.935945 0.500000 O\n0.146439 0.762168 0.000000 O\n0.151701 0.435001 0.000000 O\n0.356446 0.232176 0.000000 O\n0.409445 0.403084 0.500000 O\n0.591761 0.936512 0.500000 O\n0.592326 0.596066 0.500000 O\n0.645530 0.106694 0.000000 O\n0.648749 0.765278 0.000000 O\n0.857364 0.569640 0.000000 O\n0.905541 0.064547 0.500000 O\n0.103138 0.599931 0.500000 F\n0.161732 0.103671 0.000000 F\n0.342873 0.567607 0.000000 F\n0.344589 0.894875 0.000000 F\n0.393304 0.061877 0.500000 F\n0.397515 0.728286 0.500000 F\n0.604701 0.276812 0.500000 F\n0.663940 0.435180 0.000000 F\n0.844623 0.235987 0.000000 F\n0.842418 0.891998 0.000000 F\n0.900867 0.399498 0.500000 F\n0.902802 0.731870 0.500000 F\n",
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"formula_full": "Fe12 O12 F12",
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{
"id": "mp-1227932",
"created_at": "2022-09-04T14:40:38.316522Z",
"structure_string": "Ba1 Nd3 Co4 O12\n1.0\n7.882822 0.000000 0.000000\n0.000000 5.474133 0.000000\n0.000000 0.077664 5.498175\nBa Nd Co O\n1 3 4 12\ndirect\n0.500000 0.500679 0.513705 Ba\n0.500000 0.012456 0.035060 Nd\n0.000000 0.506452 0.464343 Nd\n0.000000 0.996009 0.973007 Nd\n0.247716 0.002579 0.503228 Co\n0.752966 0.497648 0.996822 Co\n0.752284 0.002579 0.503228 Co\n0.247034 0.497648 0.996822 Co\n0.280632 0.218342 0.796155 O\n0.732680 0.253470 0.261611 O\n0.797162 0.759698 0.220851 O\n0.202263 0.731523 0.724778 O\n0.202838 0.759698 0.220851 O\n0.797737 0.731523 0.724778 O\n0.719368 0.218342 0.796155 O\n0.267320 0.253470 0.261611 O\n0.500000 0.581193 0.002149 O\n0.500000 0.969663 0.474919 O\n0.000000 0.429833 0.007100 O\n0.000000 0.077192 0.522825 O\n",
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{
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"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.081755\n7.940722 0.077569 0.000000\n0.095373 9.430016 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.153001 0.870388 Mg\n0.250000 0.661579 0.305630 Cd\n0.250000 0.120497 0.193832 Cd\n0.750000 0.419377 0.629415 Cd\n0.750000 0.770774 0.809088 Cd\n0.485280 0.501741 0.003924 Cu\n0.993975 0.011670 0.510108 Cu\n0.014720 0.501741 0.003924 Cu\n0.506025 0.011670 0.510108 Cu\n0.250000 0.616255 0.632925 As\n0.250000 0.129601 0.858321 As\n0.750000 0.359976 0.324426 As\n0.750000 0.867649 0.160029 As\n0.250000 0.760387 0.026032 H\n0.250000 0.252108 0.460717 H\n0.750000 0.317556 0.056966 H\n0.750000 0.768583 0.521996 H\n0.517750 0.341137 0.222164 O\n0.985320 0.875961 0.263011 O\n0.015984 0.576122 0.738952 O\n0.485938 0.128618 0.753644 O\n0.484016 0.576122 0.738952 O\n0.014062 0.128618 0.753644 O\n0.982250 0.341137 0.222164 O\n0.514680 0.875961 0.263011 O\n0.250000 0.480369 0.492648 O\n0.250000 0.964349 0.978104 O\n0.750000 0.549338 0.412484 O\n0.750000 0.037606 0.047109 O\n0.250000 0.818507 0.560262 O\n0.250000 0.305377 0.966270 O\n0.750000 0.209180 0.469897 O\n0.750000 0.695235 0.040072 O\n0.250000 0.642889 0.066747 O\n0.250000 0.130223 0.439562 O\n0.750000 0.373029 0.961126 O\n0.750000 0.868912 0.582348 O\n",
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{
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"structure_string": "Zn4 Fe8 P12 O48\n1.0\n5.956416 0.000000 0.000000\n0.000000 4.893716 0.000000\n0.000000 0.007423 29.862200\nZn Fe P O\n4 8 12 48\ndirect\n0.000000 0.457267 0.924910 Zn\n0.500000 0.957163 0.908508 Zn\n0.000000 0.452319 0.591756 Zn\n0.000000 0.452584 0.258613 Zn\n0.000000 0.036718 0.757876 Fe\n0.500000 0.535688 0.741788 Fe\n0.500000 0.965875 0.575262 Fe\n0.000000 0.032779 0.425118 Fe\n0.500000 0.534145 0.409081 Fe\n0.500000 0.966205 0.242042 Fe\n0.000000 0.034642 0.091938 Fe\n0.500000 0.536335 0.075828 Fe\n0.500000 0.416428 0.968852 P\n0.000000 0.916396 0.864520 P\n0.500000 0.083190 0.800784 P\n0.000000 0.582640 0.698978 P\n0.500000 0.412188 0.634122 P\n0.000000 0.925526 0.532086 P\n0.500000 0.082330 0.468090 P\n0.000000 0.582106 0.365907 P\n0.500000 0.411433 0.300925 P\n0.000000 0.925334 0.198937 P\n0.500000 0.081875 0.134744 P\n0.000000 0.582774 0.032948 P\n0.000000 0.660182 0.983201 O\n0.500000 0.728416 0.963676 O\n0.297738 0.272486 0.945089 O\n0.702262 0.272486 0.945089 O\n0.797578 0.772095 0.888205 O\n0.202422 0.772095 0.888205 O\n0.000000 0.229285 0.869555 O\n0.500000 0.162288 0.850381 O\n0.000000 0.846849 0.814230 O\n0.500000 0.774292 0.793792 O\n0.299521 0.225985 0.775010 O\n0.700479 0.225985 0.775010 O\n0.798797 0.726266 0.724401 O\n0.201203 0.726266 0.724401 O\n0.000000 0.273498 0.706341 O\n0.500000 0.352889 0.684556 O\n0.000000 0.653587 0.649287 O\n0.500000 0.719829 0.626270 O\n0.301372 0.259802 0.609751 O\n0.698628 0.259802 0.609751 O\n0.204739 0.787163 0.556276 O\n0.795261 0.787163 0.556276 O\n0.000000 0.236903 0.535783 O\n0.500000 0.156852 0.517734 O\n0.000000 0.847143 0.481989 O\n0.500000 0.772820 0.461106 O\n0.298784 0.226372 0.442812 O\n0.701216 0.226372 0.442812 O\n0.798712 0.726229 0.391424 O\n0.201288 0.726229 0.391424 O\n0.000000 0.273140 0.373701 O\n0.500000 0.352673 0.351415 O\n0.000000 0.653251 0.316254 O\n0.500000 0.719467 0.293082 O\n0.301599 0.259828 0.276573 O\n0.698401 0.259828 0.276573 O\n0.204300 0.787370 0.222960 O\n0.795700 0.787370 0.222960 O\n0.000000 0.236715 0.202523 O\n0.500000 0.155082 0.184319 O\n0.000000 0.847279 0.148763 O\n0.500000 0.772534 0.127706 O\n0.298581 0.225709 0.109568 O\n0.701419 0.225709 0.109568 O\n0.799199 0.725607 0.058566 O\n0.200801 0.725607 0.058566 O\n0.000000 0.274095 0.040261 O\n0.500000 0.347167 0.019193 O\n",
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