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{
"id": "mp-776813",
"created_at": "2022-09-04T14:47:00.222256Z",
"structure_string": "Li4 Mn4 F16\n1.0\n6.331632 0.000000 0.000000\n0.000000 6.381537 0.000000\n0.000000 0.000000 6.845856\nLi Mn F\n4 4 16\ndirect\n0.242164 0.250000 0.264429 Li\n0.257836 0.750000 0.764429 Li\n0.742164 0.250000 0.235571 Li\n0.757836 0.750000 0.735571 Li\n0.007524 0.250000 0.749881 Mn\n0.492476 0.750000 0.249881 Mn\n0.507524 0.250000 0.750119 Mn\n0.992476 0.750000 0.250119 Mn\n0.007360 0.959283 0.749552 F\n0.007360 0.540717 0.749552 F\n0.243064 0.750000 0.057366 F\n0.257014 0.250000 0.936585 F\n0.242986 0.750000 0.436585 F\n0.256936 0.250000 0.557366 F\n0.492640 0.040717 0.249552 F\n0.492640 0.459283 0.249552 F\n0.507360 0.959283 0.750448 F\n0.507360 0.540717 0.750448 F\n0.743064 0.750000 0.442634 F\n0.757014 0.250000 0.563415 F\n0.742986 0.750000 0.063415 F\n0.756936 0.250000 0.942634 F\n0.992640 0.459283 0.250448 F\n0.992640 0.040717 0.250448 F\n",
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{
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"structure_string": "Pb4 S4\n1.0\n4.124529 0.000000 0.000000\n0.000000 6.036538 0.000000\n0.000000 1.231351 9.834828\nPb S\n4 4\ndirect\n0.750000 0.759380 0.400536 Pb\n0.250000 0.240620 0.599464 Pb\n0.750000 0.223688 0.092556 Pb\n0.250000 0.776312 0.907444 Pb\n0.750000 0.730270 0.098540 S\n0.250000 0.269730 0.901460 S\n0.250000 0.049115 0.340894 S\n0.750000 0.950885 0.659106 S\n",
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"formula_full": "Pb4 S4",
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"spacegroup": 11
},
{
"id": "mp-690733",
"created_at": "2022-09-04T14:47:00.228420Z",
"structure_string": "H4 S2 O8\n1.0\n2.422617 4.124800 0.000000\n-2.422617 4.124800 0.000000\n0.000000 3.123186 8.326585\nH S O\n4 2 8\ndirect\n0.474849 0.800388 0.357836 H\n0.199612 0.525151 0.142164 H\n0.525151 0.199612 0.642164 H\n0.800388 0.474849 0.857836 H\n0.070332 0.929668 0.250000 S\n0.929668 0.070332 0.750000 S\n0.282327 0.749609 0.383816 O\n0.250391 0.717673 0.116184 O\n0.717673 0.250391 0.616184 O\n0.749609 0.282327 0.883816 O\n0.759294 0.926974 0.323293 O\n0.073026 0.240706 0.176707 O\n0.240706 0.073026 0.676707 O\n0.926974 0.759294 0.823293 O\n",
"nsites": 14,
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"elements": [
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"volume": 166.41197372624706,
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"formula_full": "H4 S2 O8",
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"spacegroup": 15
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{
"id": "mp-6396",
"created_at": "2022-09-04T14:47:00.230141Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n8.740084 0.000000 0.000000\n0.000000 8.753078 0.000000\n0.000000 8.619152 12.243724\nLi V P O\n12 8 12 48\ndirect\n0.588307 0.886442 0.193735 Li\n0.088307 0.113558 0.306265 Li\n0.411693 0.113558 0.806265 Li\n0.911693 0.886442 0.693735 Li\n0.192192 0.810520 0.259964 Li\n0.692192 0.189480 0.240036 Li\n0.807808 0.189480 0.740036 Li\n0.307808 0.810520 0.759964 Li\n0.221815 0.526975 0.176820 Li\n0.721815 0.473025 0.323180 Li\n0.778185 0.473025 0.823180 Li\n0.278185 0.526975 0.676820 Li\n0.529006 0.862018 0.389896 V\n0.029006 0.137982 0.110104 V\n0.470994 0.137982 0.610104 V\n0.970994 0.862018 0.889896 V\n0.539231 0.637832 0.110429 V\n0.039231 0.362168 0.389571 V\n0.460769 0.362168 0.889571 V\n0.960769 0.637832 0.610429 V\n0.251120 0.955555 0.007931 P\n0.751120 0.044445 0.492069 P\n0.748880 0.044445 0.992069 P\n0.248880 0.955555 0.507931 P\n0.397326 0.542725 0.351589 P\n0.897326 0.457275 0.148411 P\n0.602674 0.457275 0.648411 P\n0.102674 0.542725 0.851589 P\n0.384508 0.248000 0.147516 P\n0.884508 0.752000 0.352484 P\n0.615492 0.752000 0.852484 P\n0.115492 0.248000 0.647516 P\n0.179136 0.973132 0.096156 O\n0.679136 0.026868 0.403844 O\n0.820864 0.026868 0.903844 O\n0.320864 0.973132 0.596156 O\n0.364256 0.963713 0.427786 O\n0.864256 0.036287 0.072214 O\n0.635744 0.036287 0.572214 O\n0.135744 0.963713 0.927786 O\n0.001670 0.914137 0.280997 O\n0.501670 0.085863 0.219003 O\n0.998330 0.085863 0.719003 O\n0.498330 0.914137 0.780997 O\n0.633469 0.885701 0.065358 O\n0.133469 0.114299 0.434642 O\n0.366531 0.114299 0.934642 O\n0.866531 0.885701 0.565358 O\n0.715888 0.821201 0.319603 O\n0.215888 0.178799 0.180397 O\n0.284112 0.178799 0.680397 O\n0.784112 0.821201 0.819603 O\n0.330958 0.761991 0.069988 O\n0.830958 0.238009 0.430012 O\n0.669042 0.238009 0.930012 O\n0.169042 0.761991 0.569988 O\n0.386000 0.720287 0.351608 O\n0.886000 0.279713 0.148392 O\n0.614000 0.279713 0.648392 O\n0.114000 0.720287 0.851608 O\n0.551325 0.631697 0.540909 O\n0.051325 0.368303 0.959091 O\n0.448675 0.368303 0.459091 O\n0.948675 0.631697 0.040909 O\n0.236486 0.524460 0.313905 O\n0.736486 0.475540 0.186095 O\n0.763514 0.475540 0.686095 O\n0.263514 0.524460 0.813905 O\n0.019555 0.409276 0.237789 O\n0.519555 0.590724 0.262211 O\n0.980445 0.590724 0.762211 O\n0.480445 0.409276 0.737789 O\n0.409153 0.400113 0.168555 O\n0.909153 0.599887 0.331445 O\n0.590847 0.599887 0.831445 O\n0.090847 0.400113 0.668555 O\n0.412708 0.324562 0.027863 O\n0.912708 0.675438 0.472137 O\n0.587292 0.675438 0.972137 O\n0.087292 0.324562 0.527863 O\n",
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"elements": [
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"V",
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],
"chemical_system": "Li-O-P-V",
"density": 2.890511681297346,
"density_atomic": 0.08540829471888382,
"volume": 936.6771724375847,
"volume_molar": 7.051002223872408,
"formula_full": "Li12 V8 P12 O48",
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"formula_anonymous": "A2B3C3D12",
"energy": -616.2746644,
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"spacegroup": 14
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{
"id": "mp-1195928",
"created_at": "2022-09-04T14:47:00.233060Z",
"structure_string": "Ce8 Cu4 Bi4 S20\n1.0\n3.957103 0.000000 0.000000\n0.000000 12.018666 0.000000\n0.000000 0.000000 17.045300\nCe Cu Bi S\n8 4 4 20\ndirect\n0.250000 0.038345 0.675937 Ce\n0.250000 0.538345 0.824063 Ce\n0.750000 0.961655 0.324063 Ce\n0.750000 0.461655 0.175937 Ce\n0.250000 0.376016 0.598781 Ce\n0.250000 0.876016 0.901219 Ce\n0.750000 0.623984 0.401219 Ce\n0.750000 0.123984 0.098781 Ce\n0.250000 0.403604 0.996860 Cu\n0.250000 0.903604 0.503140 Cu\n0.750000 0.596396 0.003140 Cu\n0.750000 0.096396 0.496860 Cu\n0.250000 0.300697 0.363031 Bi\n0.250000 0.800697 0.136969 Bi\n0.750000 0.699303 0.636969 Bi\n0.750000 0.199303 0.863031 Bi\n0.250000 0.011658 0.201838 S\n0.250000 0.511658 0.298162 S\n0.750000 0.988342 0.798162 S\n0.750000 0.488342 0.701838 S\n0.250000 0.082439 0.422713 S\n0.250000 0.582439 0.077287 S\n0.750000 0.917561 0.577287 S\n0.750000 0.417561 0.922713 S\n0.250000 0.105133 0.970582 S\n0.250000 0.605133 0.529418 S\n0.750000 0.894867 0.029418 S\n0.750000 0.394867 0.470582 S\n0.250000 0.264613 0.763500 S\n0.250000 0.764613 0.736500 S\n0.750000 0.735387 0.236500 S\n0.750000 0.235387 0.263500 S\n0.250000 0.306005 0.111342 S\n0.250000 0.806005 0.388658 S\n0.750000 0.693995 0.888658 S\n0.750000 0.193995 0.611342 S\n",
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],
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"density": 5.842667140758534,
"density_atomic": 0.04440830841507535,
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{
"id": "mp-638731",
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"structure_string": "La3 C3 O9 F3\n1.0\n3.646691 -6.316255 0.000000\n3.646691 6.316255 0.000000\n0.000000 0.000000 4.973842\nLa C O F\n3 3 9 3\ndirect\n0.671796 0.671796 0.000000 La\n0.328204 0.000000 0.000000 La\n0.000000 0.328204 0.000000 La\n0.599746 0.000000 0.500000 C\n0.000000 0.599746 0.500000 C\n0.400254 0.400254 0.500000 C\n0.000000 0.683849 0.271416 O\n0.316151 0.316151 0.728584 O\n0.683849 0.000000 0.271416 O\n0.420430 0.000000 0.500000 O\n0.000000 0.683849 0.728584 O\n0.683849 0.000000 0.728584 O\n0.316151 0.316151 0.271416 O\n0.579570 0.579570 0.500000 O\n0.000000 0.420430 0.500000 O\n0.000000 0.000000 0.000000 F\n0.666667 0.333333 0.000000 F\n0.333333 0.666667 0.000000 F\n",
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{
"id": "mp-1028119",
"created_at": "2022-09-04T14:47:00.239452Z",
"structure_string": "Ba1 Mg14 Mn1\n1.0\n6.615652 0.093450 0.000000\n-3.226895 5.589146 0.000000\n0.000000 0.000000 10.484617\nBa Mg Mn\n1 14 1\ndirect\n0.149764 0.824882 0.125000 Ba\n0.161177 0.330588 0.625000 Mg\n0.168928 0.834463 0.625000 Mg\n0.647543 0.333445 0.125000 Mg\n0.664426 0.326405 0.625000 Mg\n0.647543 0.814097 0.125000 Mg\n0.664426 0.838020 0.625000 Mg\n0.340512 0.180818 0.384560 Mg\n0.340512 0.180818 0.865440 Mg\n0.340512 0.659695 0.384560 Mg\n0.340512 0.659695 0.865440 Mg\n0.847982 0.173991 0.358627 Mg\n0.847982 0.173991 0.891373 Mg\n0.824637 0.662319 0.393893 Mg\n0.824637 0.662319 0.856107 Mg\n0.188908 0.344454 0.125000 Mn\n",
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{
"id": "mp-679967",
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"elements": [
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],
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"formula_full": "Nb24 Se80 Br24",
"formula_reduced": "Nb3Se10Br3",
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"updated_at": "2021-11-28T01:37:44.911000Z",
"spacegroup": 14
},
{
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"formula_full": "Gd2 Co2 Ni6 B2",
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{
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"structure_string": "Sr2 Ag4\n1.0\n-2.448745 3.896245 4.167705\n2.448745 -3.896245 4.167705\n2.448745 3.896245 -4.167705\nSr Ag\n2 4\ndirect\n0.207504 0.957504 0.250000 Sr\n0.792496 0.042496 0.750000 Sr\n0.610050 0.663593 0.946457 Ag\n0.389950 0.336407 0.053543 Ag\n0.217136 0.663593 0.553543 Ag\n0.782864 0.336407 0.446457 Ag\n",
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{
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"structure_string": "Cs1 Mg6 W1 O8\n1.0\n4.648235 0.000000 0.000000\n0.000000 4.648235 0.000000\n0.000000 0.000000 9.320530\nCs Mg W O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.248256 Mg\n0.000000 0.500000 0.751744 Mg\n0.500000 0.000000 0.248256 Mg\n0.500000 0.000000 0.751744 Mg\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.277209 O\n0.000000 0.000000 0.722791 O\n0.500000 0.500000 0.251109 O\n0.500000 0.500000 0.748891 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Lu1 Ga5 Co1\n1.0\n4.205297 0.000000 0.000000\n0.000000 4.205297 0.000000\n0.000000 0.000000 6.751003\nLu Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.500000 0.307732 Ga\n0.000000 0.500000 0.692268 Ga\n0.500000 0.000000 0.307732 Ga\n0.500000 0.000000 0.692268 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
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}
]
}