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{
"id": "mp-26402",
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"structure_string": "Mo4 P16 O52\n1.0\n7.117955 0.000000 0.000000\n0.000000 8.334988 0.000000\n0.000000 0.000000 17.386659\nMo P O\n4 16 52\ndirect\n0.766161 0.775591 0.783500 Mo\n0.733839 0.224409 0.283500 Mo\n0.266161 0.724409 0.216500 Mo\n0.233839 0.275591 0.716500 Mo\n0.897063 0.405623 0.838832 P\n0.898185 0.853754 0.331904 P\n0.602937 0.594377 0.338832 P\n0.918119 0.397837 0.577000 P\n0.068472 0.317737 0.420532 P\n0.081881 0.897837 0.923000 P\n0.101815 0.353754 0.168096 P\n0.102937 0.905623 0.661168 P\n0.397063 0.094377 0.161168 P\n0.398185 0.646246 0.668096 P\n0.931528 0.817737 0.079468 P\n0.431528 0.682263 0.920532 P\n0.568472 0.182263 0.579468 P\n0.581881 0.602163 0.077000 P\n0.601815 0.146246 0.831904 P\n0.418119 0.102163 0.423000 P\n0.969424 0.825800 0.852934 O\n0.996476 0.290868 0.507195 O\n0.929658 0.876673 0.414113 O\n0.926874 0.296046 0.217212 O\n0.003524 0.790868 0.992805 O\n0.030576 0.325800 0.647066 O\n0.070342 0.376673 0.085887 O\n0.073126 0.796046 0.282788 O\n0.070951 0.072188 0.928758 O\n0.080828 0.332333 0.801646 O\n0.107148 0.937168 0.578662 O\n0.106524 0.764126 0.127657 O\n0.143847 0.056625 0.713991 O\n0.147428 0.474258 0.400603 O\n0.173838 0.506154 0.213738 O\n0.208169 0.167435 0.411326 O\n0.247247 0.219415 0.195892 O\n0.252753 0.780585 0.695892 O\n0.892852 0.437168 0.921338 O\n0.326162 0.493846 0.713738 O\n0.352572 0.525742 0.900603 O\n0.356153 0.943375 0.213991 O\n0.393476 0.235874 0.627657 O\n0.392852 0.062832 0.078662 O\n0.419172 0.667667 0.301646 O\n0.429049 0.927812 0.428758 O\n0.426874 0.203954 0.782788 O\n0.429658 0.623327 0.585887 O\n0.469424 0.674200 0.147066 O\n0.496476 0.209132 0.492805 O\n0.503524 0.709132 0.007195 O\n0.530576 0.174200 0.352934 O\n0.570342 0.123327 0.914113 O\n0.573126 0.703954 0.717212 O\n0.570951 0.427812 0.071242 O\n0.580828 0.167667 0.198354 O\n0.607148 0.562832 0.421338 O\n0.606524 0.735874 0.872343 O\n0.643847 0.443375 0.286009 O\n0.647428 0.025742 0.599397 O\n0.673838 0.993846 0.786262 O\n0.708169 0.332565 0.588674 O\n0.747247 0.280585 0.804108 O\n0.752753 0.719415 0.304108 O\n0.791831 0.667435 0.088674 O\n0.826162 0.006154 0.286262 O\n0.852572 0.974258 0.099397 O\n0.856153 0.556625 0.786009 O\n0.893476 0.264126 0.372343 O\n0.929049 0.572188 0.571242 O\n0.919172 0.832333 0.698354 O\n0.291831 0.832565 0.911326 O\n",
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"elements": [
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],
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"volume": 1031.5169136906693,
"volume_molar": 8.627694514674975,
"formula_full": "Mo4 P16 O52",
"formula_reduced": "MoP4O13",
"formula_anonymous": "AB4C13",
"energy": -553.37616945,
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"updated_at": "2021-11-28T01:39:41.226000Z",
"spacegroup": 19
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{
"id": "mp-1077197",
"created_at": "2022-09-04T14:48:29.312366Z",
"structure_string": "Ce2 Sc2 Sb2\n1.0\n-2.230548 2.230548 8.319847\n2.230548 -2.230548 8.319847\n2.230548 2.230548 -8.319847\nCe Sc Sb\n2 2 2\ndirect\n0.825024 0.825024 0.000000 Ce\n0.174976 0.174976 0.000000 Ce\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.626476 0.626476 0.000000 Sb\n0.373524 0.373524 0.000000 Sb\n",
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"elements": [
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],
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"density": 6.154335126486006,
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"volume": 165.5764160657564,
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"formula_full": "Ce2 Sc2 Sb2",
"formula_reduced": "CeScSb",
"formula_anonymous": "ABC",
"energy": -37.66557786,
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"updated_at": "2021-11-28T01:39:26.424000Z",
"spacegroup": 139
},
{
"id": "mp-776118",
"created_at": "2022-09-04T14:48:29.313038Z",
"structure_string": "Mn3 Fe1 Sn2 P6 O24\n1.0\n7.370963 -4.405712 0.000000\n7.370963 4.405712 0.000000\n4.737616 0.000000 7.162150\nMn Fe Sn P O\n3 1 2 6 24\ndirect\n0.847637 0.847637 0.847637 Mn\n0.653262 0.653262 0.653262 Mn\n0.348860 0.348860 0.348860 Mn\n0.150601 0.150601 0.150601 Fe\n0.999246 0.999246 0.999246 Sn\n0.499885 0.499885 0.499885 Sn\n0.950536 0.249089 0.549589 P\n0.549589 0.950536 0.249089 P\n0.751025 0.444554 0.055057 P\n0.444554 0.055057 0.751025 P\n0.055057 0.751025 0.444554 P\n0.249089 0.549589 0.950536 P\n0.909138 0.680038 0.476454 O\n0.680038 0.476454 0.909138 O\n0.930430 0.096884 0.752270 O\n0.476454 0.909138 0.680038 O\n0.002665 0.171584 0.397600 O\n0.748183 0.397262 0.562580 O\n0.752270 0.930430 0.096884 O\n0.562580 0.748183 0.397262 O\n0.821831 0.594345 0.017001 O\n0.397262 0.562580 0.748183 O\n0.907355 0.241956 0.075093 O\n0.594345 0.017001 0.821831 O\n0.397600 0.002665 0.171584 O\n0.096884 0.752270 0.930430 O\n0.601731 0.422604 0.258869 O\n0.171584 0.397600 0.002665 O\n0.422604 0.258869 0.601731 O\n0.241956 0.075093 0.907355 O\n0.258869 0.601731 0.422604 O\n0.017001 0.821831 0.594345 O\n0.515886 0.094109 0.324791 O\n0.075093 0.907355 0.241956 O\n0.324791 0.515886 0.094109 O\n0.094109 0.324791 0.515886 O\n",
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"elements": [
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"density": 3.669351425259444,
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"volume": 465.1721904767988,
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"formula_full": "Mn3 Fe1 Sn2 P6 O24",
"formula_reduced": "Mn3FeSn2(PO4)6",
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"energy": -280.74155981,
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"updated_at": "2021-11-28T01:39:21.184000Z",
"spacegroup": 146
},
{
"id": "mp-30960",
"created_at": "2022-09-04T14:48:29.040956Z",
"structure_string": "Dy4 W6 O24\n1.0\n5.738692 3.879877 0.000000\n-5.738692 3.879877 0.000000\n0.000000 3.804739 10.755858\nDy W O\n4 6 24\ndirect\n0.958241 0.711769 0.592800 Dy\n0.288231 0.041759 0.907200 Dy\n0.041759 0.288231 0.407200 Dy\n0.711769 0.958241 0.092800 Dy\n0.868241 0.131759 0.750000 W\n0.131759 0.868241 0.250000 W\n0.753155 0.540147 0.949917 W\n0.459853 0.246845 0.550083 W\n0.246845 0.459853 0.050083 W\n0.540147 0.753155 0.449917 W\n0.393592 0.470708 0.426307 O\n0.529292 0.606408 0.073693 O\n0.606408 0.529292 0.573693 O\n0.470708 0.393592 0.926307 O\n0.769858 0.332957 0.061243 O\n0.667043 0.230142 0.438757 O\n0.230142 0.667043 0.938757 O\n0.332957 0.769858 0.561243 O\n0.541594 0.900047 0.298107 O\n0.099953 0.458406 0.201893 O\n0.922654 0.339456 0.605157 O\n0.660544 0.077346 0.894843 O\n0.077346 0.660544 0.394843 O\n0.339456 0.922654 0.105157 O\n0.791303 0.870760 0.720377 O\n0.129240 0.208697 0.779623 O\n0.208697 0.129240 0.279623 O\n0.458406 0.099953 0.701893 O\n0.181053 0.079766 0.540015 O\n0.920234 0.818947 0.959985 O\n0.818947 0.920234 0.459985 O\n0.079766 0.181053 0.040015 O\n0.900047 0.541594 0.798107 O\n0.870760 0.791303 0.220377 O\n",
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"formula_full": "Dy4 W6 O24",
"formula_reduced": "Dy2(WO4)3",
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"energy": -308.26224011,
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{
"id": "mp-1196792",
"created_at": "2022-09-04T14:48:29.044270Z",
"structure_string": "Fe4 P4 O24\n1.0\n9.599622 0.000000 0.000000\n0.000000 5.463132 0.000000\n0.000000 5.139954 9.544690\nFe P O\n4 4 24\ndirect\n0.194191 0.195955 0.841244 Fe\n0.305809 0.195955 0.341244 Fe\n0.805809 0.804045 0.158756 Fe\n0.694191 0.804045 0.658756 Fe\n0.843076 0.154622 0.809047 P\n0.656924 0.154622 0.309047 P\n0.156924 0.845378 0.190953 P\n0.343076 0.845378 0.690953 P\n0.018501 0.782586 0.625545 O\n0.481499 0.782586 0.125545 O\n0.981499 0.217414 0.374455 O\n0.518501 0.217414 0.874455 O\n0.044654 0.669202 0.553207 O\n0.455346 0.669202 0.053207 O\n0.955346 0.330798 0.446793 O\n0.544654 0.330798 0.946793 O\n0.276997 0.553885 0.747400 O\n0.223003 0.553885 0.247400 O\n0.723003 0.446115 0.252600 O\n0.776997 0.446115 0.752600 O\n0.003493 0.179090 0.803274 O\n0.496507 0.179090 0.303274 O\n0.996507 0.820910 0.196726 O\n0.503493 0.820910 0.696726 O\n0.294634 0.972727 0.783775 O\n0.205366 0.972727 0.283775 O\n0.705366 0.027273 0.216225 O\n0.794634 0.027273 0.716225 O\n0.203722 0.038499 0.038350 O\n0.296278 0.038499 0.538350 O\n0.796278 0.961501 0.961650 O\n0.703722 0.961501 0.461650 O\n",
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"formula_full": "Fe4 P4 O24",
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"spacegroup": 14
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{
"id": "mp-1042299",
"created_at": "2022-09-04T14:48:29.059797Z",
"structure_string": "Mg2 Mo4 O14\n1.0\n6.797899 0.000000 0.000000\n0.000000 6.459199 0.000000\n0.000000 2.383598 7.847873\nMg Mo O\n2 4 14\ndirect\n0.137504 0.099410 0.357461 Mg\n0.637504 0.900590 0.642539 Mg\n0.142563 0.898817 0.793023 Mo\n0.642563 0.101183 0.206977 Mo\n0.685202 0.364992 0.774163 Mo\n0.185202 0.635008 0.225837 Mo\n0.377262 0.578759 0.367167 O\n0.877262 0.421241 0.632833 O\n0.760579 0.042617 0.415266 O\n0.260579 0.957383 0.584734 O\n0.029962 0.400806 0.278397 O\n0.529962 0.599194 0.721603 O\n0.398436 0.186764 0.231856 O\n0.898436 0.813236 0.768144 O\n0.062239 0.871422 0.248622 O\n0.562239 0.128578 0.751378 O\n0.260352 0.699180 0.988280 O\n0.760352 0.300820 0.011720 O\n0.120844 0.137249 0.844512 O\n0.620844 0.862751 0.155488 O\n",
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"volume": 344.5921176141593,
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"formula_full": "Mg2 Mo4 O14",
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{
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"structure_string": "Fe2 Te1 Se1\n1.0\n3.755398 0.000000 0.000000\n0.000000 3.755398 0.000000\n0.000000 0.000000 5.937717\nFe Te Se\n2 1 1\ndirect\n0.500000 0.000000 0.012283 Fe\n0.000000 0.500000 0.012283 Fe\n0.500000 0.500000 0.738518 Te\n0.000000 0.000000 0.236916 Se\n",
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"formula_full": "Fe2 Te1 Se1",
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{
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"structure_string": "Zn4 Bi8 O20\n1.0\n11.807116 0.000000 0.000000\n0.000000 5.491370 0.000000\n0.000000 3.314394 8.279846\nZn Bi O\n4 8 20\ndirect\n0.089427 0.537927 0.851303 Zn\n0.910573 0.462073 0.148697 Zn\n0.589427 0.462073 0.648697 Zn\n0.410573 0.537927 0.351303 Zn\n0.385047 0.152119 0.055314 Bi\n0.614953 0.847881 0.944686 Bi\n0.885047 0.847881 0.444686 Bi\n0.114953 0.152119 0.555314 Bi\n0.894583 0.063019 0.850720 Bi\n0.105417 0.936981 0.149280 Bi\n0.605417 0.063019 0.350720 Bi\n0.394583 0.936981 0.649280 Bi\n0.953592 0.884959 0.654182 O\n0.038264 0.354976 0.683581 O\n0.807370 0.188277 0.293253 O\n0.480632 0.747688 0.489905 O\n0.717920 0.719262 0.519623 O\n0.782080 0.719262 0.019623 O\n0.461736 0.354976 0.183581 O\n0.538264 0.645024 0.816419 O\n0.519368 0.252312 0.510095 O\n0.453592 0.115041 0.845818 O\n0.282080 0.280738 0.480377 O\n0.046408 0.115041 0.345818 O\n0.546408 0.884959 0.154182 O\n0.217920 0.280738 0.980377 O\n0.980632 0.252312 0.010095 O\n0.019368 0.747688 0.989905 O\n0.192630 0.811723 0.706747 O\n0.961736 0.645024 0.316419 O\n0.307370 0.811723 0.206747 O\n0.692630 0.188277 0.793253 O\n",
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"formula_full": "Zn4 Bi8 O20",
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{
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"structure_string": "Pr2 Si2 O8\n1.0\n-3.643972 3.643972 3.229248\n3.643972 -3.643972 3.229248\n3.643972 3.643972 -3.229248\nPr Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.485474 0.660495 0.824980 O\n0.339505 0.164485 0.824980 O\n0.339505 0.514526 0.175020 O\n0.835515 0.660495 0.175020 O\n0.414485 0.089505 0.324980 O\n0.910495 0.585515 0.675020 O\n0.910495 0.235474 0.324980 O\n0.764526 0.089505 0.675020 O\n",
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