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{
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{
"id": "mp-849629",
"created_at": "2022-09-04T14:41:08.785996Z",
"structure_string": "Mn12 O14 F10\n1.0\n5.675916 0.000000 0.000000\n0.000000 4.558699 0.000000\n0.000000 0.034883 15.371520\nMn O F\n12 14 10\ndirect\n0.150742 0.014408 0.407411 Mn\n0.839479 0.029738 0.243708 Mn\n0.160521 0.029738 0.743708 Mn\n0.846354 0.001665 0.576260 Mn\n0.849258 0.014408 0.907411 Mn\n0.153646 0.001665 0.076260 Mn\n0.351103 0.512510 0.591123 Mn\n0.348911 0.499266 0.920912 Mn\n0.651089 0.499266 0.420912 Mn\n0.364304 0.505534 0.260741 Mn\n0.648897 0.512510 0.091123 Mn\n0.635696 0.505534 0.760741 Mn\n0.113295 0.240690 0.301887 O\n0.117419 0.221042 0.634656 O\n0.112487 0.219127 0.967518 O\n0.882581 0.221042 0.134656 O\n0.887513 0.219127 0.467518 O\n0.886705 0.240690 0.801887 O\n0.602080 0.281512 0.313352 O\n0.397920 0.281512 0.813352 O\n0.381335 0.726864 0.363207 O\n0.618886 0.717343 0.530525 O\n0.618665 0.726864 0.863207 O\n0.381114 0.717343 0.030525 O\n0.610544 0.732879 0.197226 O\n0.389456 0.732879 0.697226 O\n0.379406 0.260015 0.153884 F\n0.383026 0.253568 0.486999 F\n0.616974 0.253568 0.986999 F\n0.620594 0.260015 0.653884 F\n0.118220 0.754718 0.513217 F\n0.875574 0.774448 0.347407 F\n0.881780 0.754718 0.013217 F\n0.127488 0.754671 0.189967 F\n0.124426 0.774448 0.847407 F\n0.872512 0.754671 0.689967 F\n",
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"elements": [
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"formula_full": "Mn12 O14 F10",
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"updated_at": "2021-11-28T01:35:12.032000Z",
"spacegroup": 7
},
{
"id": "mp-1522086",
"created_at": "2022-09-04T14:41:09.461255Z",
"structure_string": "Ca1 Nd1 Zr1 Cr1 O6\n1.0\n-0.000000 -4.016098 -4.016098\n4.016098 0.000000 -4.016098\n4.016098 -4.016098 -0.000000\nCa Nd Zr Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 -0.000000 Cr\n0.756362 0.243638 0.243638 O\n0.243638 0.756362 0.756362 O\n0.756362 0.243638 0.756362 O\n0.243638 0.756362 0.243638 O\n0.756362 0.756362 0.243638 O\n0.243638 0.243638 0.756362 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.428714966291629,
"density_atomic": 0.0771892993501733,
"volume": 129.5516358379479,
"volume_molar": 7.801781867043829,
"formula_full": "Ca1 Nd1 Zr1 Cr1 O6",
"formula_reduced": "CaNdZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -86.73179574,
"energy_per_atom": -8.673179573999999,
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"updated_at": "2021-11-28T01:35:13.378000Z",
"spacegroup": 216
},
{
"id": "mp-1225753",
"created_at": "2022-09-04T14:41:08.777942Z",
"structure_string": "Eu4 Mn2 Rh2 O12\n1.0\n5.755291 0.000000 0.000000\n0.000000 5.544045 0.000000\n0.000000 5.450862 7.700059\nEu Mn Rh O\n4 2 2 12\ndirect\n0.559302 0.736316 0.750009 Eu\n0.059302 0.263684 0.749991 Eu\n0.440698 0.263684 0.249991 Eu\n0.940698 0.736316 0.250009 Eu\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.802694 0.247302 0.951806 O\n0.302694 0.752698 0.548194 O\n0.201596 0.353658 0.451828 O\n0.701596 0.646342 0.048172 O\n0.197306 0.752698 0.048194 O\n0.697306 0.247302 0.451806 O\n0.798404 0.646342 0.548172 O\n0.298404 0.353658 0.951828 O\n0.970604 0.851295 0.744722 O\n0.470604 0.148705 0.755278 O\n0.029396 0.148705 0.255278 O\n0.529396 0.851295 0.244722 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.539534934238476,
"density_atomic": 0.08140328081172205,
"volume": 245.69034319707671,
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"formula_full": "Eu4 Mn2 Rh2 O12",
"formula_reduced": "Eu2MnRhO6",
"formula_anonymous": "ABC2D6",
"energy": -181.88109067,
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"spacegroup": 14
},
{
"id": "mp-1101523",
"created_at": "2022-09-04T14:41:08.851583Z",
"structure_string": "Li2 Cr2 P8 O26\n1.0\n5.127545 0.048925 0.109551\n1.112107 7.765279 1.414342\n-0.257002 -0.271454 13.988421\nLi Cr P O\n2 2 8 26\ndirect\n0.571310 0.430200 0.991629 Li\n0.975666 0.606574 0.507700 Li\n0.545239 0.951759 0.242985 Cr\n0.446512 0.042883 0.753973 Cr\n0.639825 0.412701 0.682717 P\n0.911053 0.194794 0.856252 P\n0.010667 0.101680 0.346331 P\n0.080182 0.810947 0.134907 P\n0.341266 0.590901 0.309691 P\n0.980680 0.882736 0.656858 P\n0.669022 0.337904 0.205099 P\n0.322250 0.657216 0.800340 P\n0.540223 0.718879 0.303890 O\n0.841330 0.965242 0.327186 O\n0.151865 0.020544 0.671316 O\n0.035410 0.732241 0.752998 O\n0.147890 0.640382 0.216565 O\n0.036739 0.801178 0.568270 O\n0.206281 0.123861 0.849613 O\n0.304835 0.031624 0.339929 O\n0.135209 0.765557 0.036006 O\n0.194650 0.564364 0.400198 O\n0.249451 0.943167 0.159338 O\n0.317934 0.520782 0.884824 O\n0.454587 0.277403 0.689332 O\n0.535839 0.186715 0.184596 O\n0.507559 0.411148 0.292964 O\n0.855837 0.356994 0.769174 O\n0.455106 0.810295 0.817750 O\n0.471570 0.585377 0.709714 O\n0.685821 0.469794 0.119336 O\n0.742980 0.058717 0.835762 O\n0.766285 0.460527 0.589442 O\n0.841223 0.254905 0.950703 O\n0.686520 0.959484 0.660502 O\n0.785593 0.878453 0.146890 O\n0.941958 0.164264 0.440617 O\n0.950814 0.261912 0.256175 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.3246331653690806,
"density_atomic": 0.06805770829279076,
"volume": 558.3496851895214,
"volume_molar": 8.848579993455225,
"formula_full": "Li2 Cr2 P8 O26",
"formula_reduced": "LiCrP4O13",
"formula_anonymous": "ABC4D13",
"energy": -286.57628446,
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"updated_at": "2021-11-28T01:35:08.919000Z",
"spacegroup": 1
},
{
"id": "mp-1218286",
"created_at": "2022-09-04T14:41:08.787553Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.766879 1.597451 4.436973\n-5.679324 -3.278918 4.556990\n2.770653 -4.798864 -0.000010\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.999999 0.750000 0.494851 Sr\n0.499993 0.250008 0.004059 La\n0.499989 0.750001 0.998235 La\n0.999997 0.250006 0.501618 La\n0.000250 0.501002 0.000066 Mn\n0.999753 0.998990 0.000069 Mn\n0.500176 0.999053 0.499841 Cr\n0.499828 0.500940 0.499838 Cr\n0.999985 0.750066 0.949972 O\n0.500005 0.249990 0.442189 O\n0.000010 0.249940 0.062358 O\n0.499997 0.750003 0.564843 O\n0.277400 0.467069 0.784746 O\n0.722614 0.032932 0.784753 O\n0.780134 0.976975 0.271591 O\n0.219868 0.523019 0.271604 O\n0.781539 0.462222 0.726311 O\n0.218465 0.037776 0.726324 O\n0.283862 0.974950 0.208365 O\n0.716134 0.525055 0.208369 O\n",
"nsites": 20,
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"elements": [
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"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 6.247811256459133,
"density_atomic": 0.08267480154870084,
"volume": 241.9116783512168,
"volume_molar": 7.284130892594363,
"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.89481857,
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"spacegroup": 3
},
{
"id": "mp-23830",
"created_at": "2022-09-04T14:41:08.795052Z",
"structure_string": "Cr1 H36 C12 S6 Cl3 O6\n1.0\n7.940861 -5.372628 0.000000\n7.940861 5.372628 0.000000\n4.305848 0.000000 8.566333\nCr H C S Cl O\n1 36 12 6 3 6\ndirect\n0.500000 0.500000 0.500000 Cr\n0.199011 0.402542 0.925496 H\n0.925496 0.199011 0.402542 H\n0.402542 0.925496 0.199011 H\n0.800989 0.597458 0.074504 H\n0.074504 0.800989 0.597458 H\n0.597458 0.074504 0.800989 H\n0.073216 0.288794 0.955190 H\n0.955190 0.073216 0.288794 H\n0.288794 0.955190 0.073216 H\n0.926784 0.711206 0.044810 H\n0.044810 0.926784 0.711206 H\n0.711206 0.044810 0.926784 H\n0.027605 0.494509 0.849400 H\n0.849400 0.027605 0.494509 H\n0.494509 0.849400 0.027605 H\n0.359134 0.009573 0.566712 H\n0.972395 0.505491 0.150600 H\n0.505491 0.150600 0.972395 H\n0.990427 0.433288 0.640866 H\n0.640866 0.990427 0.433288 H\n0.433288 0.640866 0.990427 H\n0.009573 0.566712 0.359134 H\n0.698180 0.475308 0.865495 H\n0.475308 0.865495 0.698180 H\n0.865495 0.698180 0.475308 H\n0.301820 0.524692 0.134505 H\n0.524692 0.134505 0.301820 H\n0.134505 0.301820 0.524692 H\n0.775703 0.270585 0.958074 H\n0.270585 0.958074 0.775703 H\n0.958074 0.775703 0.270585 H\n0.224297 0.729415 0.041926 H\n0.729415 0.041926 0.224297 H\n0.041926 0.224297 0.729415 H\n0.566712 0.359134 0.009573 H\n0.150600 0.972395 0.505491 H\n0.083652 0.323608 0.641028 C\n0.641028 0.083652 0.323608 C\n0.323608 0.641028 0.083652 C\n0.916348 0.676392 0.358972 C\n0.612465 0.124119 0.879060 C\n0.124119 0.879060 0.612465 C\n0.879060 0.612465 0.124119 C\n0.387535 0.875881 0.120940 C\n0.875881 0.120940 0.387535 C\n0.120940 0.387535 0.875881 C\n0.358972 0.916348 0.676392 C\n0.676392 0.358972 0.916348 C\n0.235762 0.333693 0.698792 S\n0.698792 0.235762 0.333693 S\n0.333693 0.698792 0.235762 S\n0.764238 0.666307 0.301208 S\n0.301208 0.764238 0.666307 S\n0.666307 0.301208 0.764238 S\n0.253424 0.253424 0.253424 Cl\n0.746576 0.746576 0.746576 Cl\n0.000000 0.000000 0.000000 Cl\n0.279341 0.485287 0.581893 O\n0.581893 0.279341 0.485287 O\n0.485287 0.581893 0.279341 O\n0.720659 0.514713 0.418107 O\n0.418107 0.720659 0.514713 O\n0.514713 0.418107 0.720659 O\n",
"nsites": 64,
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"elements": [
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"density": 1.4247713888040257,
"density_atomic": 0.08755897328763569,
"volume": 730.9359349127672,
"volume_molar": 6.877811072792004,
"formula_full": "Cr1 H36 C12 S6 Cl3 O6",
"formula_reduced": "CrH36C12S6(ClO2)3",
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"energy": -330.87640723000004,
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"updated_at": "2021-11-28T01:35:25.561000Z",
"spacegroup": 148
},
{
"id": "mp-757999",
"created_at": "2022-09-04T14:41:08.804474Z",
"structure_string": "Li4 V4 C8 O24\n1.0\n4.410816 5.929128 0.042891\n-4.409343 5.927982 -0.043478\n0.114299 -0.000447 7.669082\nLi V C O\n4 4 8 24\ndirect\n0.250063 0.250037 0.000019 Li\n0.749979 0.750126 0.000006 Li\n0.249886 0.750067 0.499901 Li\n0.749880 0.249837 0.499968 Li\n0.749818 0.750033 0.500120 V\n0.750097 0.250041 0.999929 V\n0.250072 0.249725 0.499898 V\n0.250184 0.750061 0.999906 V\n0.070293 0.066669 0.754435 C\n0.570281 0.566056 0.754353 C\n0.566518 0.069953 0.746068 C\n0.066407 0.570166 0.745756 C\n0.433601 0.929894 0.254396 C\n0.933445 0.429992 0.253915 C\n0.929783 0.933745 0.245628 C\n0.429703 0.433499 0.245546 C\n0.341060 0.106135 0.261574 O\n0.840765 0.606185 0.261318 O\n0.605814 0.340899 0.237981 O\n0.106052 0.841300 0.238497 O\n0.394063 0.658714 0.761474 O\n0.894160 0.159141 0.761976 O\n0.659027 0.893779 0.738640 O\n0.158915 0.393891 0.738664 O\n0.162119 0.034985 0.605937 O\n0.662665 0.534354 0.606226 O\n0.535054 0.161993 0.894467 O\n0.034769 0.662698 0.893876 O\n0.465338 0.837722 0.106153 O\n0.965186 0.337914 0.105529 O\n0.837403 0.965162 0.393780 O\n0.337757 0.465089 0.393999 O\n0.161409 0.009318 0.897041 O\n0.660697 0.508930 0.897381 O\n0.509124 0.160720 0.603272 O\n0.009169 0.660616 0.602791 O\n0.490600 0.839335 0.397352 O\n0.990805 0.339198 0.396706 O\n0.839313 0.991145 0.102667 O\n0.338727 0.490877 0.102855 O\n",
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"formula_full": "Li4 V4 C8 O24",
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"energy": -320.28899647000003,
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{
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"created_at": "2022-09-04T14:41:08.829922Z",
"structure_string": "Eu1 Ni1 Sn1 W1 O6\n1.0\n-0.000000 -3.999427 -3.999427\n3.999427 0.000000 -3.999427\n3.999427 -3.999427 0.000000\nEu Ni Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.743589 0.256411 0.256411 O\n0.256411 0.743589 0.743589 O\n0.743589 0.256411 0.743589 O\n0.256411 0.743589 0.256411 O\n0.743589 0.743589 0.256411 O\n0.256411 0.256411 0.743589 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.906574781146269,
"density_atomic": 0.07815858384006072,
"volume": 127.94499987951971,
"volume_molar": 7.705027988126507,
"formula_full": "Eu1 Ni1 Sn1 W1 O6",
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{
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