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{
"id": "mp-1111447",
"created_at": "2022-09-04T14:41:51.891292Z",
"structure_string": "Cs2 Tm1 Cu1 Cl6\n1.0\n0.000000 5.231359 5.231359\n5.231359 0.000000 5.231359\n5.231359 5.231359 0.000000\nCs Tm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Cu\n0.749777 0.250223 0.250223 Cl\n0.250223 0.250223 0.749777 Cl\n0.250223 0.749777 0.749777 Cl\n0.250223 0.749777 0.250223 Cl\n0.749777 0.250223 0.749777 Cl\n0.749777 0.749777 0.250223 Cl\n",
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"spacegroup": 225
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{
"id": "mp-1028244",
"created_at": "2022-09-04T14:41:52.232606Z",
"structure_string": "Mg14 Al1 Cu1\n1.0\n6.206855 0.000000 0.000000\n-3.103427 5.375293 0.000000\n0.000000 -0.000000 10.222546\nMg Al Cu\n14 1 1\ndirect\n0.165710 0.832855 0.125000 Mg\n0.164753 0.832376 0.625000 Mg\n0.667145 0.334290 0.125000 Mg\n0.667624 0.335247 0.625000 Mg\n0.667145 0.832855 0.125000 Mg\n0.667624 0.832376 0.625000 Mg\n0.329511 0.170489 0.377667 Mg\n0.329511 0.170489 0.872333 Mg\n0.329511 0.659022 0.377667 Mg\n0.329511 0.659022 0.872333 Mg\n0.840978 0.170489 0.377667 Mg\n0.840978 0.170489 0.872333 Mg\n0.833333 0.666667 0.374712 Mg\n0.833333 0.666667 0.875288 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Cu\n",
"nsites": 16,
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"elements": [
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"density": 2.0974397547949115,
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"spacegroup": 187
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{
"id": "mp-1182034",
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"structure_string": "Ce2 H28 Cl6 O14\n1.0\n8.136379 0.000000 0.000000\n1.231098 8.175393 0.000000\n2.422139 2.821324 8.608879\nCe H Cl O\n2 28 6 14\ndirect\n0.213943 0.693713 0.819698 Ce\n0.778147 0.329038 0.166208 Ce\n0.508039 0.801652 0.540048 H\n0.363679 0.862695 0.445647 H\n0.644624 0.161528 0.533476 H\n0.617092 0.027452 0.458968 H\n0.484390 0.359038 0.739794 H\n0.539762 0.534206 0.617232 H\n0.497049 0.630309 0.259089 H\n0.437886 0.442815 0.363651 H\n0.127935 0.487983 0.610175 H\n0.999744 0.654726 0.591685 H\n0.985243 0.365230 0.399878 H\n0.843927 0.522259 0.384147 H\n0.924449 0.979474 0.703780 H\n0.098266 0.048744 0.593829 H\n0.024028 0.019601 0.233848 H\n0.924570 0.003379 0.401634 H\n0.611236 0.630673 0.833561 H\n0.564926 0.816322 0.849739 H\n0.393339 0.327468 0.138843 H\n0.467553 0.138884 0.152594 H\n0.238023 0.715821 0.158278 H\n0.167805 0.535972 0.182053 H\n0.885554 0.447657 0.800628 H\n0.747652 0.310153 0.839412 H\n0.218661 0.086253 0.807619 H\n0.274916 0.980512 0.963837 H\n0.766642 0.922523 0.202256 H\n0.819882 0.991954 0.022237 H\n0.146425 0.342597 0.006562 Cl\n0.852692 0.693259 0.989755 Cl\n0.674002 0.121763 0.760714 Cl\n0.376895 0.887854 0.205006 Cl\n0.769524 0.736578 0.468777 Cl\n0.206429 0.304418 0.502337 Cl\n0.385510 0.841854 0.550271 O\n0.632417 0.149773 0.434463 O\n0.444866 0.481625 0.701545 O\n0.535674 0.506170 0.289436 O\n0.066790 0.574509 0.663429 O\n0.888445 0.419755 0.349896 O\n0.041323 0.941059 0.657353 O\n0.982037 0.086734 0.305972 O\n0.519887 0.723273 0.830944 O\n0.500326 0.255709 0.136378 O\n0.218149 0.638572 0.104166 O\n0.780690 0.398889 0.875233 O\n0.219740 0.971885 0.884949 O\n0.807816 0.024991 0.115901 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.160799662493646,
"density_atomic": 0.08731394111374927,
"volume": 572.6462391024351,
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"formula_full": "Ce2 H28 Cl6 O14",
"formula_reduced": "CeH14Cl3O7",
"formula_anonymous": "AB3C7D14",
"energy": -266.02272707000003,
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"updated_at": "2021-11-28T01:35:27.141000Z",
"spacegroup": 1
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{
"id": "mp-555683",
"created_at": "2022-09-04T14:41:51.407934Z",
"structure_string": "Dy2 Mo2 Cl2 O8\n1.0\n3.664874 5.155658 0.000000\n-3.664874 5.155658 0.000000\n0.000000 2.055518 6.615072\nDy Mo Cl O\n2 2 2 8\ndirect\n0.778208 0.778208 0.112692 Dy\n0.221792 0.221792 0.887308 Dy\n0.362164 0.362164 0.269006 Mo\n0.637836 0.637836 0.730994 Mo\n0.010487 0.010487 0.232521 Cl\n0.989513 0.989513 0.767479 Cl\n0.109887 0.491180 0.152879 O\n0.491180 0.109887 0.152879 O\n0.293296 0.293296 0.535432 O\n0.508820 0.890113 0.847121 O\n0.706704 0.706704 0.464568 O\n0.890113 0.508820 0.847121 O\n0.542829 0.542829 0.202428 O\n0.457171 0.457171 0.797572 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Dy-Mo-O",
"density": 4.754684069009376,
"density_atomic": 0.05600416361860124,
"volume": 249.98141379884896,
"volume_molar": 10.753023294860535,
"formula_full": "Dy2 Mo2 Cl2 O8",
"formula_reduced": "DyMoClO4",
"formula_anonymous": "ABCD4",
"energy": -111.82486513,
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"spacegroup": 12
},
{
"id": "mp-1098342",
"created_at": "2022-09-04T14:41:51.418863Z",
"structure_string": "Hf1 Mg30 Sn1 O32\n1.0\n8.654090 0.000000 0.000000\n0.000000 8.654090 0.000000\n0.000000 0.000000 8.681493\nHf Mg Sn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248803 0.248803 0.000000 Mg\n0.248803 0.751197 0.000000 Mg\n0.751197 0.248803 0.000000 Mg\n0.751197 0.751197 0.000000 Mg\n0.249755 0.249755 0.500000 Mg\n0.249755 0.750245 0.500000 Mg\n0.750245 0.249755 0.500000 Mg\n0.750245 0.750245 0.500000 Mg\n0.000000 0.253769 0.255365 Mg\n0.000000 0.746231 0.255365 Mg\n0.500000 0.247230 0.254899 Mg\n0.500000 0.752770 0.254899 Mg\n0.000000 0.253769 0.744635 Mg\n0.000000 0.746231 0.744635 Mg\n0.500000 0.247230 0.745101 Mg\n0.500000 0.752770 0.745101 Mg\n0.253769 0.000000 0.255365 Mg\n0.247230 0.500000 0.254899 Mg\n0.746231 0.000000 0.255365 Mg\n0.752770 0.500000 0.254899 Mg\n0.253769 0.000000 0.744635 Mg\n0.247230 0.500000 0.745101 Mg\n0.746231 0.000000 0.744635 Mg\n0.752770 0.500000 0.745101 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.270582 O\n0.000000 0.500000 0.253298 O\n0.500000 0.000000 0.253298 O\n0.500000 0.500000 0.258787 O\n0.000000 0.000000 0.729418 O\n0.000000 0.500000 0.746702 O\n0.500000 0.000000 0.746702 O\n0.500000 0.500000 0.741213 O\n0.249672 0.249672 0.248454 O\n0.249672 0.750328 0.248454 O\n0.750328 0.249672 0.248454 O\n0.750328 0.750328 0.248454 O\n0.249672 0.249672 0.751546 O\n0.249672 0.750328 0.751546 O\n0.750328 0.249672 0.751546 O\n0.750328 0.750328 0.751546 O\n0.000000 0.271072 0.000000 O\n0.000000 0.728928 0.000000 O\n0.500000 0.249631 0.000000 O\n0.500000 0.750369 0.000000 O\n0.000000 0.253145 0.500000 O\n0.000000 0.746855 0.500000 O\n0.500000 0.249133 0.500000 O\n0.500000 0.750867 0.500000 O\n0.271072 0.000000 0.000000 O\n0.249631 0.500000 0.000000 O\n0.728928 0.000000 0.000000 O\n0.750369 0.500000 0.000000 O\n0.253145 0.000000 0.500000 O\n0.249133 0.500000 0.500000 O\n0.746855 0.000000 0.500000 O\n0.750867 0.500000 0.500000 O\n",
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"formula_full": "Hf1 Mg30 Sn1 O32",
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{
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"structure_string": "La6 Al2 V2 S14\n1.0\n5.125348 -8.877363 0.000000\n5.125348 8.877363 0.000000\n0.000000 0.000000 5.984839\nLa Al V S\n6 2 2 14\ndirect\n0.138597 0.373112 0.228204 La\n0.861403 0.626888 0.728204 La\n0.626888 0.765485 0.228204 La\n0.234515 0.861403 0.228204 La\n0.765485 0.138597 0.728204 La\n0.373112 0.234515 0.728204 La\n0.333333 0.666667 0.650168 Al\n0.666667 0.333333 0.150168 Al\n0.000000 0.000000 0.012805 V\n0.000000 0.000000 0.512805 V\n0.333333 0.666667 0.021171 S\n0.666667 0.333333 0.521171 S\n0.417035 0.518314 0.506047 S\n0.582965 0.481686 0.006047 S\n0.481686 0.898721 0.506047 S\n0.101279 0.582965 0.506047 S\n0.898721 0.417035 0.006047 S\n0.518314 0.101279 0.006047 S\n0.084224 0.224772 0.765004 S\n0.915776 0.775228 0.265004 S\n0.775228 0.859451 0.765004 S\n0.140549 0.915776 0.765004 S\n0.859451 0.084224 0.265004 S\n0.224772 0.140549 0.265004 S\n",
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{
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"structure_string": "Li6 V3 Ni1 P6 O24\n1.0\n8.508183 0.000000 0.000000\n3.962881 7.552533 0.000000\n4.014606 2.424717 7.168364\nLi V Ni P O\n6 3 1 6 24\ndirect\n0.982336 0.012579 0.001512 Li\n0.236180 0.652357 0.858509 Li\n0.519503 0.504586 0.485296 Li\n0.790426 0.336628 0.147392 Li\n0.330570 0.149008 0.794883 Li\n0.152029 0.790867 0.331020 Li\n0.859399 0.862900 0.857510 V\n0.641929 0.645632 0.636365 V\n0.356672 0.355399 0.353453 V\n0.145421 0.146759 0.149320 Ni\n0.949724 0.547531 0.250362 P\n0.549886 0.251222 0.946401 P\n0.250509 0.949174 0.545366 P\n0.749040 0.040478 0.457972 P\n0.456087 0.750151 0.035288 P\n0.043131 0.462248 0.749447 P\n0.879285 0.525891 0.679602 O\n0.669942 0.884742 0.510398 O\n0.956660 0.730396 0.082855 O\n0.482648 0.682073 0.882258 O\n0.756203 0.581766 0.406470 O\n0.965106 0.389442 0.199716 O\n0.738223 0.091021 0.934849 O\n0.572813 0.415959 0.755710 O\n0.405692 0.750888 0.577299 O\n0.803515 0.007690 0.617609 O\n0.913747 0.038337 0.271163 O\n0.627632 0.792554 0.995857 O\n0.387374 0.201923 0.967373 O\n0.098073 0.930609 0.741283 O\n0.193299 0.968259 0.391302 O\n0.601821 0.240233 0.418446 O\n0.420271 0.602526 0.235419 O\n0.272227 0.919360 0.040938 O\n0.030514 0.618346 0.802019 O\n0.240045 0.418047 0.600759 O\n0.508871 0.313988 0.106630 O\n0.035486 0.277290 0.916072 O\n0.314924 0.108399 0.502826 O\n0.112786 0.501741 0.314053 O\n",
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{
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{
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{
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{
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"structure_string": "Mn8 Se12 N8 O48\n1.0\n10.384443 0.000000 0.000000\n0.000000 10.384443 0.000000\n0.000000 0.000000 10.384443\nMn Se N O\n8 12 8 48\ndirect\n0.338241 0.338241 0.338241 Mn\n0.161759 0.661759 0.838241 Mn\n0.661759 0.838241 0.161759 Mn\n0.838241 0.161759 0.661759 Mn\n0.602208 0.602208 0.602208 Mn\n0.897792 0.397792 0.102208 Mn\n0.397792 0.102208 0.897792 Mn\n0.102208 0.897792 0.397792 Mn\n0.020579 0.212830 0.375817 Se\n0.479421 0.787170 0.875817 Se\n0.979421 0.712830 0.124183 Se\n0.375817 0.020579 0.212830 Se\n0.520579 0.287170 0.624183 Se\n0.875817 0.479421 0.787170 Se\n0.124183 0.979421 0.712830 Se\n0.624183 0.520579 0.287170 Se\n0.212830 0.375817 0.020579 Se\n0.712830 0.124183 0.979421 Se\n0.287170 0.624183 0.520579 Se\n0.787170 0.875817 0.479421 Se\n0.046559 0.046559 0.046559 N\n0.453441 0.953441 0.546559 N\n0.953441 0.546559 0.453441 N\n0.546559 0.453441 0.953441 N\n0.816882 0.816882 0.816882 N\n0.683118 0.183118 0.316882 N\n0.183118 0.316882 0.683118 N\n0.316882 0.683118 0.183118 N\n0.008026 0.057453 0.327702 O\n0.491974 0.942546 0.827702 O\n0.991974 0.557454 0.172298 O\n0.327702 0.008026 0.057453 O\n0.508026 0.442547 0.672298 O\n0.827702 0.491974 0.942546 O\n0.172298 0.991974 0.557454 O\n0.672298 0.508026 0.442547 O\n0.057453 0.327702 0.008026 O\n0.557454 0.172298 0.991974 O\n0.442547 0.672298 0.508026 O\n0.942546 0.827702 0.491974 O\n0.262737 0.489765 0.435799 O\n0.237263 0.510235 0.935799 O\n0.737263 0.989765 0.064201 O\n0.435799 0.262737 0.489765 O\n0.762737 0.010235 0.564201 O\n0.935799 0.237263 0.510235 O\n0.064201 0.737263 0.989765 O\n0.564201 0.762737 0.010235 O\n0.489765 0.435799 0.262737 O\n0.989765 0.064201 0.737263 O\n0.010235 0.564201 0.762737 O\n0.510235 0.935799 0.237263 O\n0.049763 0.808536 0.231357 O\n0.450237 0.191464 0.731357 O\n0.950237 0.308536 0.268643 O\n0.231357 0.049763 0.808536 O\n0.549763 0.691464 0.768643 O\n0.731357 0.450237 0.191464 O\n0.268643 0.950237 0.308536 O\n0.768643 0.549763 0.691464 O\n0.808536 0.231357 0.049763 O\n0.308536 0.268643 0.950237 O\n0.691464 0.768643 0.549763 O\n0.191464 0.731357 0.450237 O\n0.173883 0.249437 0.405925 O\n0.326117 0.750563 0.905925 O\n0.826117 0.749437 0.094075 O\n0.405925 0.173883 0.249437 O\n0.673883 0.250563 0.594075 O\n0.905925 0.326117 0.750563 O\n0.094075 0.826117 0.749437 O\n0.594075 0.673883 0.250563 O\n0.249437 0.405925 0.173883 O\n0.749437 0.094075 0.826117 O\n0.250563 0.594075 0.673883 O\n0.750563 0.905925 0.326117 O\n",
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}