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{
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{
"id": "mp-1520922",
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"structure_string": "Pr1 Eu1 Mn1 Nb1 O6\n1.0\n0.000000 -4.080311 -4.080311\n4.080311 -0.000000 -4.080311\n4.080311 -4.080311 0.000000\nPr Eu Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.744076 0.255924 0.255924 O\n0.255924 0.744076 0.744076 O\n0.744076 0.255924 0.744076 O\n0.255924 0.744076 0.255924 O\n0.744076 0.744076 0.255924 O\n0.255924 0.255924 0.744076 O\n",
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},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
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"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 4.9213298979513365,
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"formula_full": "Cd12 H8 C4 Se4 O32",
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"updated_at": "2021-11-28T01:34:33.882000Z",
"spacegroup": 62
},
{
"id": "mp-1195887",
"created_at": "2022-09-04T14:39:08.522155Z",
"structure_string": "Na6 U12 Cr2 F60\n1.0\n4.951977 -8.577077 0.000000\n4.951977 8.577077 0.000000\n0.000000 0.000000 13.073712\nNa U Cr F\n6 12 2 60\ndirect\n0.666667 0.333333 0.662641 Na\n0.666667 0.333333 0.162641 Na\n0.333333 0.666667 0.337359 Na\n0.333333 0.666667 0.837359 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.075353 0.675251 0.601738 U\n0.599898 0.924647 0.601738 U\n0.324749 0.400102 0.601738 U\n0.075353 0.400102 0.101738 U\n0.324749 0.924647 0.101738 U\n0.599898 0.675251 0.101738 U\n0.924647 0.324749 0.398262 U\n0.400102 0.075353 0.398262 U\n0.675251 0.599898 0.398262 U\n0.924647 0.599898 0.898262 U\n0.675251 0.075353 0.898262 U\n0.400102 0.324749 0.898262 U\n0.000000 0.000000 0.750000 Cr\n0.000000 0.000000 0.250000 Cr\n0.868847 0.566634 0.715774 F\n0.697787 0.131153 0.715774 F\n0.433366 0.302213 0.715774 F\n0.868847 0.302213 0.215774 F\n0.433366 0.131153 0.215774 F\n0.697787 0.566634 0.215774 F\n0.131153 0.433366 0.284226 F\n0.302213 0.868847 0.284226 F\n0.566634 0.697787 0.284226 F\n0.131153 0.697787 0.784226 F\n0.566634 0.868847 0.784226 F\n0.302213 0.433366 0.784226 F\n0.884643 0.693218 0.519340 F\n0.808576 0.115357 0.519340 F\n0.306782 0.191424 0.519340 F\n0.884643 0.191424 0.019340 F\n0.306782 0.115357 0.019340 F\n0.808576 0.693218 0.019340 F\n0.115357 0.306782 0.480660 F\n0.191424 0.884643 0.480660 F\n0.693218 0.808576 0.480660 F\n0.115357 0.808576 0.980660 F\n0.693218 0.884643 0.980660 F\n0.191424 0.306782 0.980660 F\n0.120379 0.587537 0.449136 F\n0.467158 0.879621 0.449136 F\n0.412463 0.532842 0.449136 F\n0.120379 0.532842 0.949136 F\n0.412463 0.879621 0.949136 F\n0.467158 0.587537 0.949136 F\n0.879621 0.412463 0.550864 F\n0.532842 0.120379 0.550864 F\n0.587537 0.467158 0.550864 F\n0.879621 0.467158 0.050864 F\n0.587537 0.120379 0.050864 F\n0.532842 0.412463 0.050864 F\n0.085710 0.902914 0.661231 F\n0.817204 0.914290 0.661231 F\n0.097086 0.182796 0.661231 F\n0.085710 0.182796 0.161231 F\n0.097086 0.914290 0.161231 F\n0.817204 0.902914 0.161231 F\n0.914290 0.097086 0.338769 F\n0.182796 0.085710 0.338769 F\n0.902914 0.817204 0.338769 F\n0.914290 0.817204 0.838769 F\n0.902914 0.085710 0.838769 F\n0.182796 0.097086 0.838769 F\n0.340660 0.829184 0.637432 F\n0.488524 0.659340 0.637432 F\n0.170816 0.511476 0.637432 F\n0.340660 0.511476 0.137432 F\n0.170816 0.659340 0.137432 F\n0.488524 0.829184 0.137432 F\n0.659340 0.170816 0.362568 F\n0.511476 0.340660 0.362568 F\n0.829184 0.488524 0.362568 F\n0.659340 0.488524 0.862568 F\n0.829184 0.340660 0.862568 F\n0.511476 0.170816 0.862568 F\n",
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"volume": 1110.57230031147,
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"formula_full": "Na6 U12 Cr2 F60",
"formula_reduced": "Na3U6CrF30",
"formula_anonymous": "AB3C6D30",
"energy": -577.71302465,
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"spacegroup": 165
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{
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"created_at": "2022-09-04T14:39:08.537866Z",
"structure_string": "K1 Rb2 In1 Cl6\n1.0\n0.000000 5.531178 5.531178\n5.531178 0.000000 5.531178\n5.531178 5.531178 0.000000\nK Rb In Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.770198 0.229802 0.229802 Cl\n0.229802 0.229802 0.770198 Cl\n0.229802 0.770198 0.770198 Cl\n0.229802 0.770198 0.229802 Cl\n0.770198 0.229802 0.770198 Cl\n0.770198 0.770198 0.229802 Cl\n",
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],
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"volume": 338.4409458478244,
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"formula_full": "K1 Rb2 In1 Cl6",
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{
"id": "mp-531523",
"created_at": "2022-09-04T14:39:08.567548Z",
"structure_string": "Li2 Ga10 O16\n1.0\n5.841573 0.000000 0.000000\n0.000000 5.943090 0.000000\n0.000000 0.000000 8.297035\nLi Ga O\n2 10 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.756512 0.000000 0.884149 Ga\n0.000000 0.000000 0.500000 Ga\n0.269536 0.750000 0.750000 Ga\n0.730464 0.250000 0.250000 Ga\n0.243488 0.000000 0.115851 Ga\n0.756512 0.500000 0.615851 Ga\n0.730464 0.750000 0.250000 Ga\n0.269536 0.250000 0.750000 Ga\n0.000000 0.500000 0.000000 Ga\n0.243488 0.500000 0.384149 Ga\n0.982026 0.000000 0.257191 O\n0.240558 0.738019 0.988305 O\n0.490780 0.500000 0.744863 O\n0.759442 0.238019 0.488305 O\n0.509220 0.500000 0.255137 O\n0.240558 0.761981 0.511695 O\n0.017974 0.000000 0.742809 O\n0.759442 0.261981 0.011695 O\n0.240558 0.238019 0.511695 O\n0.982026 0.500000 0.242809 O\n0.759442 0.738019 0.011695 O\n0.490780 0.000000 0.755137 O\n0.240558 0.261981 0.988305 O\n0.509220 0.000000 0.244863 O\n0.759442 0.761981 0.488305 O\n0.017974 0.500000 0.757191 O\n",
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"formula_full": "Li2 Ga10 O16",
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{
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"id": "mp-1197311",
"created_at": "2022-09-04T14:39:24.729467Z",
"structure_string": "Rb16 Ta12 O46\n1.0\n7.577005 6.268386 0.000000\n-7.577005 6.268386 0.000000\n0.000000 0.155365 14.691219\nRb Ta O\n16 12 46\ndirect\n0.161515 0.838485 0.250000 Rb\n0.838485 0.161515 0.750000 Rb\n0.652014 0.347986 0.250000 Rb\n0.347986 0.652014 0.750000 Rb\n0.037424 0.887270 0.622688 Rb\n0.112730 0.962576 0.877312 Rb\n0.962576 0.112730 0.377312 Rb\n0.887270 0.037424 0.122688 Rb\n0.272609 0.453836 0.318232 Rb\n0.546164 0.727391 0.181768 Rb\n0.727391 0.546164 0.681768 Rb\n0.453836 0.272609 0.818232 Rb\n0.882856 0.575823 0.415130 Rb\n0.424177 0.117144 0.084870 Rb\n0.117144 0.424177 0.584870 Rb\n0.575823 0.882856 0.915130 Rb\n0.200923 0.676021 0.029560 Ta\n0.323979 0.799077 0.470440 Ta\n0.799077 0.323979 0.970440 Ta\n0.676021 0.200923 0.529560 Ta\n0.853765 0.668403 0.027723 Ta\n0.331597 0.146235 0.472277 Ta\n0.146235 0.331597 0.972277 Ta\n0.668403 0.853765 0.527723 Ta\n0.988849 0.439607 0.156981 Ta\n0.560393 0.011151 0.343019 Ta\n0.011151 0.560393 0.843019 Ta\n0.439607 0.988849 0.656981 Ta\n0.188300 0.651879 0.446175 O\n0.348121 0.811700 0.053825 O\n0.811700 0.348121 0.553825 O\n0.651879 0.188300 0.946175 O\n0.795461 0.745914 0.547793 O\n0.254086 0.204539 0.952207 O\n0.204539 0.254086 0.452207 O\n0.745914 0.795461 0.047793 O\n0.972878 0.391789 0.276781 O\n0.608211 0.027122 0.223219 O\n0.027122 0.608211 0.723219 O\n0.391789 0.972878 0.776781 O\n0.043937 0.778387 0.047645 O\n0.221613 0.956063 0.452355 O\n0.956063 0.221613 0.952355 O\n0.778387 0.043937 0.547645 O\n0.155342 0.590532 0.153681 O\n0.409468 0.844658 0.346319 O\n0.844658 0.409468 0.846319 O\n0.590532 0.155342 0.653681 O\n0.715480 0.492889 0.999706 O\n0.507111 0.284520 0.500294 O\n0.284520 0.507111 0.000294 O\n0.492889 0.715480 0.499706 O\n0.865647 0.581641 0.151113 O\n0.418359 0.134353 0.348887 O\n0.134353 0.418359 0.848887 O\n0.581641 0.865647 0.651113 O\n0.826123 0.308165 0.104025 O\n0.691835 0.173877 0.395975 O\n0.173877 0.691835 0.895975 O\n0.308165 0.826123 0.604025 O\n0.106742 0.311054 0.106506 O\n0.688946 0.893258 0.393494 O\n0.893258 0.688946 0.893494 O\n0.311054 0.106742 0.606506 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.472062 0.435507 0.112387 O\n0.564493 0.527938 0.387613 O\n0.527938 0.564493 0.887613 O\n0.435507 0.472062 0.612387 O\n0.873693 0.817656 0.281415 O\n0.182344 0.126307 0.218585 O\n0.126307 0.182344 0.718585 O\n0.817656 0.873693 0.781415 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"O"
],
"chemical_system": "O-Rb-Ta",
"density": 5.086593015250438,
"density_atomic": 0.053026209764966345,
"volume": 1395.5362890917152,
"volume_molar": 11.356913471078869,
"formula_full": "Rb16 Ta12 O46",
"formula_reduced": "Rb8Ta6O23",
"formula_anonymous": "A6B8C23",
"energy": -565.50854712,
"energy_per_atom": -7.642007393513514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.90654712,
"band_gap": 0.0750999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.3199477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.670000Z",
"spacegroup": 15
}
]
}