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{
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{
"id": "mp-754255",
"created_at": "2022-09-04T14:43:58.147264Z",
"structure_string": "Rb20 Fe4 O16\n1.0\n-0.000004 8.063850 6.658051\n0.000048 -8.063879 6.658086\n8.850812 -0.000043 6.658098\nRb Fe O\n20 4 16\ndirect\n0.324041 0.574044 0.250000 Rb\n0.824035 0.074034 0.250004 Rb\n0.175969 0.925966 0.749995 Rb\n0.675964 0.425962 0.750001 Rb\n0.345158 0.333837 0.058800 Rb\n0.845171 0.833839 0.058805 Rb\n0.583830 0.095155 0.058806 Rb\n0.083841 0.595161 0.058800 Rb\n0.153948 0.142632 0.441194 Rb\n0.653954 0.642638 0.441201 Rb\n0.392637 0.903948 0.441205 Rb\n0.892639 0.403964 0.441196 Rb\n0.346045 0.357364 0.558803 Rb\n0.846046 0.857358 0.558797 Rb\n0.107360 0.596049 0.558801 Rb\n0.607363 0.096040 0.558803 Rb\n0.154839 0.166157 0.941200 Rb\n0.654829 0.666155 0.941201 Rb\n0.916167 0.404845 0.941196 Rb\n0.416161 0.904843 0.941203 Rb\n0.604080 0.354094 0.250010 Fe\n0.895905 0.145918 0.749993 Fe\n0.104106 0.854097 0.249996 Fe\n0.395896 0.645895 0.749996 Fe\n0.116969 0.866967 0.063521 O\n0.616957 0.366963 0.063518 O\n0.930488 0.680487 0.436473 O\n0.430486 0.180487 0.436469 O\n0.569512 0.819506 0.563531 O\n0.069518 0.319521 0.563523 O\n0.383035 0.633030 0.936482 O\n0.883040 0.133038 0.936478 O\n0.081475 0.035616 0.250003 O\n0.581474 0.535609 0.250005 O\n0.285614 0.831477 0.250001 O\n0.785609 0.331479 0.249999 O\n0.418526 0.464384 0.749996 O\n0.918530 0.964392 0.749993 O\n0.214391 0.668523 0.750000 O\n0.714390 0.168525 0.750001 O\n",
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"volume": 950.393621017688,
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"formula_full": "Rb20 Fe4 O16",
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"spacegroup": 59
},
{
"id": "mp-1019103",
"created_at": "2022-09-04T14:44:18.951851Z",
"structure_string": "Sm2 Sb2 Pd2\n1.0\n2.298542 -3.981192 0.000000\n2.298542 3.981192 0.000000\n0.000000 0.000000 7.848779\nSm Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
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"elements": [
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"Sb",
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],
"chemical_system": "Pd-Sb-Sm",
"density": 8.751715839221216,
"density_atomic": 0.04176895284001037,
"volume": 143.64736465819692,
"volume_molar": 14.417744162911852,
"formula_full": "Sm2 Sb2 Pd2",
"formula_reduced": "SmSbPd",
"formula_anonymous": "ABC",
"energy": -34.37582003,
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"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.209000Z",
"spacegroup": 194
},
{
"id": "mp-1226006",
"created_at": "2022-09-04T14:45:07.702013Z",
"structure_string": "Co1 Si4 Ni1\n1.0\n6.322511 -1.906698 0.000000\n6.322511 1.906698 0.000000\n5.747502 0.000000 3.252054\nCo Si Ni\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.626682 0.626682 0.626682 Si\n0.123317 0.123317 0.123317 Si\n0.876683 0.876683 0.876683 Si\n0.373318 0.373318 0.373318 Si\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Si",
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],
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"density": 4.870329908812035,
"density_atomic": 0.07652300246120076,
"volume": 78.4077964405822,
"volume_molar": 7.869713114110216,
"formula_full": "Co1 Si4 Ni1",
"formula_reduced": "CoSi4Ni",
"formula_anonymous": "ABC4",
"energy": -36.96970868,
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"spacegroup": 166
},
{
"id": "mp-26089",
"created_at": "2022-09-04T14:43:05.726530Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n3.252964 7.053834 -2.495781\n0.000156 0.000263 9.984084\n8.842780 0.005719 0.000140\nLi Co P O\n8 4 8 28\ndirect\n0.120681 0.335044 0.052502 Li\n0.120686 0.835046 0.052495 Li\n0.879323 0.024708 0.447499 Li\n0.879317 0.524702 0.447505 Li\n0.879313 0.164955 0.947505 Li\n0.879318 0.664956 0.947499 Li\n0.120682 0.475298 0.552496 Li\n0.120677 0.975293 0.552501 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500001 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.704248 0.368625 0.184849 P\n0.704238 0.868623 0.184864 P\n0.704273 0.233499 0.684843 P\n0.704265 0.733495 0.684858 P\n0.295760 0.131376 0.815137 P\n0.295750 0.631375 0.815152 P\n0.295735 0.266505 0.315142 P\n0.295727 0.766501 0.315157 P\n0.499997 0.238343 0.249995 O\n0.499993 0.738337 0.250014 O\n0.500009 0.261663 0.749985 O\n0.500004 0.761658 0.750006 O\n0.291061 0.334549 0.160606 O\n0.291072 0.834537 0.160607 O\n0.708921 0.439000 0.339398 O\n0.708934 0.939036 0.339384 O\n0.291066 0.060965 0.660616 O\n0.291080 0.561000 0.660603 O\n0.708928 0.165462 0.839392 O\n0.708938 0.665451 0.839393 O\n0.700275 0.126900 0.558741 O\n0.700256 0.626883 0.558779 O\n0.299743 0.373117 0.441222 O\n0.299726 0.873099 0.441259 O\n0.299752 0.026776 0.941200 O\n0.299732 0.526775 0.941235 O\n0.700267 0.473223 0.058767 O\n0.700247 0.973225 0.058799 O\n0.855100 0.300755 0.111182 O\n0.855099 0.800750 0.111189 O\n0.144902 0.199249 0.888810 O\n0.144900 0.699244 0.888818 O\n0.855113 0.376759 0.611162 O\n0.855109 0.876761 0.611169 O\n0.144894 0.123241 0.388830 O\n0.144886 0.623241 0.388837 O\n",
"nsites": 48,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.632597496292656,
"density_atomic": 0.07709823882956622,
"volume": 622.5823148322371,
"volume_molar": 7.810996530429932,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -346.37986745,
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"spacegroup": 15
},
{
"id": "mp-771660",
"created_at": "2022-09-04T14:43:03.510474Z",
"structure_string": "Mn4 P8 O28\n1.0\n-0.174019 6.835997 -0.013739\n-8.153761 -1.278130 4.587867\n7.673995 -1.266421 4.569875\nMn P O\n4 8 28\ndirect\n0.999966 0.499792 0.499780 Mn\n0.500013 0.499987 0.000211 Mn\n0.000211 0.000102 0.999966 Mn\n0.499997 0.000046 0.499823 Mn\n0.861792 0.121296 0.358357 P\n0.861756 0.621316 0.858355 P\n0.138252 0.878672 0.641639 P\n0.138211 0.378683 0.141634 P\n0.253384 0.288232 0.599260 P\n0.253378 0.788227 0.099214 P\n0.746617 0.711787 0.400805 P\n0.746590 0.211755 0.900751 P\n0.831801 0.282059 0.363761 O\n0.831804 0.782085 0.863764 O\n0.168171 0.717926 0.636244 O\n0.168194 0.217949 0.136259 O\n0.235324 0.415885 0.539889 O\n0.235340 0.915914 0.039902 O\n0.764658 0.584111 0.460112 O\n0.764652 0.084106 0.960116 O\n0.935211 0.006700 0.201191 O\n0.935218 0.506691 0.701177 O\n0.064773 0.993316 0.798836 O\n0.064789 0.493298 0.298823 O\n0.404292 0.189482 0.512097 O\n0.404297 0.689487 0.012117 O\n0.595693 0.810526 0.487901 O\n0.595690 0.310517 0.987907 O\n0.671904 0.019948 0.359557 O\n0.671901 0.519952 0.859579 O\n0.328082 0.980056 0.640445 O\n0.328072 0.480046 0.140455 O\n0.032862 0.165963 0.528288 O\n0.032887 0.665982 0.028308 O\n0.967119 0.834047 0.471723 O\n0.967123 0.334038 0.971734 O\n0.290881 0.855792 0.294690 O\n0.290886 0.355789 0.794691 O\n0.709111 0.144221 0.705318 O\n0.709102 0.644218 0.205325 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.0704615471300145,
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"volume": 495.1261548240411,
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"formula_full": "Mn4 P8 O28",
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"energy": -313.85611745,
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"updated_at": "2021-11-28T01:35:57.644000Z",
"spacegroup": 2
},
{
"id": "mp-624399",
"created_at": "2022-09-04T14:42:43.647597Z",
"structure_string": "Cd9 I18\n1.0\n2.172948 -3.763656 0.000000\n2.172948 3.763656 0.000000\n0.000000 0.000000 66.087290\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805578 Cd\n0.000000 0.000000 0.916659 Cd\n0.000000 0.000000 0.583330 Cd\n0.333333 0.666667 0.694413 Cd\n0.666667 0.333333 0.027780 Cd\n0.000000 0.000000 0.138909 Cd\n0.000000 0.000000 0.361080 Cd\n0.666667 0.333333 0.472245 Cd\n0.666667 0.333333 0.249992 Cd\n0.000000 0.000000 0.223870 I\n0.666667 0.333333 0.334961 I\n0.666667 0.333333 0.557206 I\n0.000000 0.000000 0.720548 I\n0.000000 0.000000 0.446118 I\n0.333333 0.666667 0.276120 I\n0.333333 0.666667 0.053910 I\n0.333333 0.666667 0.609449 I\n0.666667 0.333333 0.890540 I\n0.333333 0.666667 0.942782 I\n0.666667 0.333333 0.112797 I\n0.000000 0.000000 0.001678 I\n0.333333 0.666667 0.165029 I\n0.666667 0.333333 0.779441 I\n0.333333 0.666667 0.387197 I\n0.333333 0.666667 0.831715 I\n0.666667 0.333333 0.668278 I\n0.333333 0.666667 0.498374 I\n",
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"spacegroup": 156
},
{
"id": "mp-754995",
"created_at": "2022-09-04T14:39:16.627670Z",
"structure_string": "Li8 Mn4 P4 H4 O20\n1.0\n-0.694341 -1.970321 4.806030\n7.987996 -7.579193 0.020141\n2.711309 5.323899 5.082671\nLi Mn P H O\n8 4 4 4 20\ndirect\n0.789808 0.153769 0.439290 Li\n0.289780 0.653662 0.939383 Li\n0.016102 0.340768 0.525386 Li\n0.515784 0.840811 0.025067 Li\n0.674117 0.264076 0.113563 Li\n0.173813 0.764037 0.613540 Li\n0.165333 0.006161 0.589360 Li\n0.665443 0.506357 0.089866 Li\n0.999549 0.998743 0.993875 Mn\n0.274940 0.251957 0.772865 Mn\n0.499580 0.498719 0.493964 Mn\n0.774379 0.752022 0.272266 Mn\n0.362887 0.078503 0.295650 P\n0.862730 0.578545 0.795850 P\n0.143320 0.435075 0.187216 P\n0.643384 0.934985 0.686804 P\n0.828993 0.154689 0.809997 H\n0.328649 0.654578 0.310202 H\n0.630705 0.369494 0.710737 H\n0.130389 0.869520 0.210665 H\n0.630997 0.124051 0.235281 O\n0.130941 0.624008 0.735276 O\n0.184140 0.094961 0.175051 O\n0.683873 0.594976 0.675244 O\n0.629699 0.074668 0.668316 O\n0.129467 0.574703 0.168491 O\n0.180805 0.160739 0.499835 O\n0.680729 0.660868 0.999996 O\n0.963166 0.159179 0.875025 O\n0.463061 0.659105 0.375046 O\n0.593833 0.331137 0.597755 O\n0.093888 0.831137 0.097528 O\n0.373833 0.342542 0.010005 O\n0.873906 0.842506 0.509583 O\n0.931917 0.435142 0.799858 O\n0.432498 0.935124 0.299423 O\n0.231242 0.418095 0.355355 O\n0.731290 0.917950 0.854922 O\n0.856609 0.404315 0.211361 O\n0.356616 0.904291 0.711138 O\n",
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"formula_full": "Li8 Mn4 P4 H4 O20",
"formula_reduced": "Li2MnPHO5",
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"energy": -280.43362437,
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"updated_at": "2021-11-28T01:34:40.279000Z",
"spacegroup": 1
},
{
"id": "mp-1219488",
"created_at": "2022-09-04T14:40:31.050470Z",
"structure_string": "Sc4 Nb6 Ge6\n1.0\n3.915550 -6.838551 0.000000\n3.915550 6.838551 0.000000\n0.000000 0.000000 5.443110\nSc Nb Ge\n4 6 6\ndirect\n0.248234 0.248234 0.000000 Sc\n0.000130 0.747230 0.000000 Sc\n0.747230 0.000130 0.000000 Sc\n0.747941 0.747941 0.500000 Sc\n0.000464 0.264275 0.500000 Nb\n0.264275 0.000464 0.500000 Nb\n0.665779 0.331777 0.248760 Nb\n0.331777 0.665779 0.248760 Nb\n0.331777 0.665779 0.751240 Nb\n0.665779 0.331777 0.751240 Nb\n0.607806 0.607806 0.000000 Ge\n0.999749 0.390679 0.000000 Ge\n0.390679 0.999749 0.000000 Ge\n0.387411 0.387411 0.500000 Ge\n0.999543 0.611438 0.500000 Ge\n0.611438 0.999543 0.500000 Ge\n",
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"elements": [
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"volume": 291.49692044603324,
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"formula_full": "Sc4 Nb6 Ge6",
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},
{
"id": "mp-1176675",
"created_at": "2022-09-04T14:40:22.993108Z",
"structure_string": "Li4 Lu4 O8\n1.0\n6.125548 0.000000 0.000000\n0.000000 5.992638 0.000000\n0.000000 2.852722 5.326357\nLi Lu O\n4 4 8\ndirect\n0.147463 0.721547 0.545579 Li\n0.647463 0.278453 0.954421 Li\n0.352537 0.721547 0.045579 Li\n0.852537 0.278453 0.454421 Li\n0.871461 0.761119 0.985940 Lu\n0.628539 0.761119 0.485940 Lu\n0.371461 0.238881 0.514060 Lu\n0.128539 0.238881 0.014060 Lu\n0.157135 0.000542 0.821612 O\n0.342865 0.000542 0.321612 O\n0.887529 0.541558 0.765595 O\n0.387529 0.458442 0.734405 O\n0.612471 0.541558 0.265595 O\n0.112471 0.458442 0.234405 O\n0.657135 0.999458 0.678388 O\n0.842865 0.999458 0.178388 O\n",
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