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{
"id": "mp-26948",
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"structure_string": "Li2 V2 P4 O16\n1.0\n4.886922 0.000000 0.000000\n0.000000 5.760408 0.000000\n0.000000 0.000000 9.769407\nLi V P O\n2 2 4 16\ndirect\n0.319639 0.500000 0.716394 Li\n0.680361 0.500000 0.216394 Li\n0.807251 0.000000 0.767169 V\n0.192749 0.000000 0.267169 V\n0.385472 0.000000 0.593360 P\n0.614528 0.000000 0.093360 P\n0.808081 0.500000 0.909491 P\n0.191919 0.500000 0.409491 P\n0.545684 0.798385 0.665045 O\n0.454316 0.798385 0.165045 O\n0.590432 0.000000 0.937439 O\n0.409568 0.000000 0.437439 O\n0.078186 0.000000 0.634357 O\n0.921814 0.000000 0.134357 O\n0.545684 0.201615 0.665045 O\n0.454316 0.201615 0.165045 O\n0.946281 0.277306 0.831562 O\n0.053719 0.277306 0.331562 O\n0.506604 0.500000 0.885636 O\n0.493396 0.500000 0.385636 O\n0.090113 0.500000 0.554170 O\n0.909887 0.500000 0.054170 O\n0.946281 0.722694 0.831562 O\n0.053719 0.722694 0.331562 O\n",
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"formula_full": "Li2 V2 P4 O16",
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{
"id": "mp-1094049",
"created_at": "2022-09-04T14:39:43.303183Z",
"structure_string": "Sn1 B6\n1.0\n4.201451 0.000000 0.000000\n0.000000 4.201451 0.000000\n0.000000 0.000000 4.201451\nSn B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.202307 0.500000 0.500000 B\n0.500000 0.500000 0.797693 B\n0.500000 0.500000 0.202307 B\n0.500000 0.202307 0.500000 B\n0.500000 0.797693 0.500000 B\n0.797693 0.500000 0.500000 B\n",
"nsites": 7,
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"elements": [
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],
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"volume": 74.16481345110752,
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"formula_full": "Sn1 B6",
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"formula_anonymous": "AB6",
"energy": -42.86843139,
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"updated_at": "2021-11-28T01:34:34.636000Z",
"spacegroup": 221
},
{
"id": "mp-1032574",
"created_at": "2022-09-04T14:39:43.321529Z",
"structure_string": "Rb1 Y1 Mg6 O8\n1.0\n8.967985 0.000000 0.000000\n0.000000 4.648498 0.000000\n0.000000 0.000000 4.648498\nRb Y Mg O\n1 1 6 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269879 0.000000 0.500000 Mg\n0.730121 0.000000 0.500000 Mg\n0.269879 0.500000 0.000000 Mg\n0.730121 0.500000 0.000000 Mg\n0.261488 0.000000 0.000000 O\n0.738512 0.000000 0.000000 O\n0.283644 0.500000 0.500000 O\n0.716356 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Y",
"Mg",
"O"
],
"chemical_system": "Mg-O-Rb-Y",
"density": 3.8406051972156483,
"density_atomic": 0.08256572763348399,
"volume": 193.78500569903903,
"volume_molar": 7.293753634356345,
"formula_full": "Rb1 Y1 Mg6 O8",
"formula_reduced": "RbYMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -99.00042025,
"energy_per_atom": -6.187526265625,
"energy_above_hull": null,
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"band_gap": 3.6787,
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"updated_at": "2021-11-28T01:34:27.998000Z",
"spacegroup": 123
},
{
"id": "mp-1218290",
"created_at": "2022-09-04T14:39:43.323182Z",
"structure_string": "Sr1 Eu4 Se5\n1.0\n2.190695 7.268490 0.000000\n-2.190695 7.268490 0.000000\n0.000000 5.285363 9.345582\nSr Eu Se\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.600054 0.600054 0.599678 Eu\n0.199869 0.199869 0.200322 Eu\n0.800131 0.800131 0.799678 Eu\n0.399946 0.399946 0.400322 Eu\n0.200948 0.200948 0.698521 Se\n0.799052 0.799052 0.301479 Se\n0.398987 0.398987 0.899000 Se\n0.000000 0.000000 0.500000 Se\n0.601013 0.601013 0.101000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Eu",
"Se"
],
"chemical_system": "Eu-Se-Sr",
"density": 6.08307382630532,
"density_atomic": 0.03359986539935031,
"volume": 297.62023987731095,
"volume_molar": 17.923109775661317,
"formula_full": "Sr1 Eu4 Se5",
"formula_reduced": "SrEu4Se5",
"formula_anonymous": "AB4C5",
"energy": -82.94946815,
"energy_per_atom": -8.294946815,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.561000Z",
"spacegroup": 12
},
{
"id": "mp-753244",
"created_at": "2022-09-04T14:39:43.327571Z",
"structure_string": "Li2 Mn4 F18\n1.0\n5.222341 0.000000 0.000000\n-2.527662 4.613430 0.000000\n-0.913047 -1.094930 14.528399\nLi Mn F\n2 4 18\ndirect\n0.712096 0.025030 0.459502 Li\n0.540047 0.216386 0.962070 Li\n0.172499 0.172077 0.155257 Mn\n0.672050 0.676504 0.656318 Mn\n0.335465 0.314412 0.339275 Mn\n0.818718 0.838855 0.840026 Mn\n0.231817 0.969901 0.261396 F\n0.648355 0.314997 0.397656 F\n0.135427 0.416691 0.084077 F\n0.589338 0.888164 0.578331 F\n0.428211 0.667773 0.388703 F\n0.525177 0.473401 0.231523 F\n0.012610 0.282423 0.258473 F\n0.838059 0.873060 0.113418 F\n0.391919 0.097455 0.080692 F\n0.971837 0.029286 0.731568 F\n0.923369 0.648518 0.587949 F\n0.099698 0.121500 0.425781 F\n0.178842 0.935492 0.889932 F\n0.375849 0.341465 0.614603 F\n0.630212 0.601716 0.927067 F\n0.789218 0.521414 0.761529 F\n0.467652 0.731121 0.761010 F\n0.818026 0.146333 0.896941 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.730656457273256,
"density_atomic": 0.06856529067057017,
"volume": 350.0313316734959,
"volume_molar": 8.78307479061683,
"formula_full": "Li2 Mn4 F18",
"formula_reduced": "LiMn2F9",
"formula_anonymous": "AB2C9",
"energy": -136.34209214,
"energy_per_atom": -5.680920505833334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.927000Z",
"spacegroup": 1
},
{
"id": "mp-1187783",
"created_at": "2022-09-04T14:39:43.329966Z",
"structure_string": "U1 Tc1 O3\n1.0\n3.967178 0.000000 0.000000\n0.000000 3.967178 0.000000\n0.000000 0.000000 3.967178\nU Tc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Tc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"U",
"Tc",
"O"
],
"chemical_system": "O-Tc-U",
"density": 10.21329604762661,
"density_atomic": 0.08008016210576152,
"volume": 62.43743604560292,
"volume_molar": 7.520140571202371,
"formula_full": "U1 Tc1 O3",
"formula_reduced": "UTcO3",
"formula_anonymous": "ABC3",
"energy": -46.57732766000001,
"energy_per_atom": -9.315465532000001,
"energy_above_hull": null,
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"energy_uncorrected": -44.51632766,
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"updated_at": "2021-11-28T01:34:26.747000Z",
"spacegroup": 221
},
{
"id": "mp-752778",
"created_at": "2022-09-04T14:39:43.390029Z",
"structure_string": "Cs4 Li4 Mn4 P12 H4 O40\n1.0\n4.578663 1.814732 6.032962\n-9.393303 15.244423 6.211499\n-1.633832 -4.646690 6.033708\nCs Li Mn P H O\n4 4 4 12 4 40\ndirect\n0.361303 0.375029 0.763655 Cs\n0.611495 0.624867 0.263376 Cs\n0.861000 0.875007 0.763942 Cs\n0.111405 0.125174 0.263577 Cs\n0.258156 0.249894 0.491884 Li\n0.507798 0.500041 0.991991 Li\n0.758165 0.749562 0.491644 Li\n0.007927 0.000371 0.992080 Li\n0.912407 0.250019 0.838101 Mn\n0.161953 0.499984 0.337920 Mn\n0.411785 0.749741 0.837665 Mn\n0.662107 0.000174 0.337994 Mn\n0.936088 0.375011 0.188967 P\n0.186112 0.624940 0.689043 P\n0.436185 0.874988 0.188890 P\n0.686005 0.125052 0.688938 P\n0.564771 0.364216 0.158344 P\n0.814683 0.614201 0.658632 P\n0.065045 0.864319 0.158006 P\n0.314348 0.114191 0.658950 P\n0.955701 0.385762 0.571174 P\n0.204990 0.635781 0.071698 P\n0.456143 0.885688 0.570835 P\n0.705459 0.135806 0.071202 P\n0.515645 0.250559 0.234610 H\n0.765818 0.500068 0.734340 H\n0.015342 0.751631 0.235336 H\n0.266149 0.999077 0.733604 H\n0.903040 0.571364 0.463227 O\n0.153320 0.821372 0.962886 O\n0.403005 0.071362 0.463385 O\n0.653269 0.321330 0.963061 O\n0.858300 0.178561 0.025372 O\n0.108411 0.428565 0.525348 O\n0.358084 0.678516 0.025529 O\n0.608648 0.928532 0.525114 O\n0.765055 0.434925 0.703216 O\n0.014666 0.684737 0.203353 O\n0.265304 0.934984 0.703162 O\n0.514944 0.184861 0.203178 O\n0.481762 0.314974 0.299989 O\n0.731758 0.565038 0.800232 O\n0.981918 0.814947 0.299739 O\n0.231498 0.065137 0.800478 O\n0.716082 0.399477 0.225965 O\n0.966154 0.649519 0.725930 O\n0.215998 0.899448 0.226122 O\n0.466179 0.149567 0.725877 O\n0.923526 0.350506 0.384359 O\n0.173699 0.600393 0.884172 O\n0.423365 0.850520 0.384487 O\n0.673615 0.100462 0.884242 O\n0.268145 0.566574 0.135991 O\n0.518041 0.816678 0.636148 O\n0.768113 0.066642 0.135951 O\n0.018138 0.316665 0.636010 O\n0.180672 0.183322 0.665131 O\n0.430579 0.433220 0.165200 O\n0.680588 0.683288 0.665380 O\n0.930558 0.933245 0.165267 O\n0.022871 0.440741 0.167441 O\n0.272970 0.690705 0.667484 O\n0.522898 0.940724 0.167518 O\n0.773132 0.190707 0.667426 O\n0.023276 0.309310 0.036349 O\n0.273231 0.559317 0.536179 O\n0.523130 0.809288 0.036356 O\n0.773170 0.059317 0.536267 O\n",
"nsites": 68,
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"elements": [
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],
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"volume": 1051.3237078136553,
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"formula_full": "Cs4 Li4 Mn4 P12 H4 O40",
"formula_reduced": "CsLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -493.96923803,
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"updated_at": "2021-11-28T01:34:35.532000Z",
"spacegroup": 5
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{
"id": "mp-1103792",
"created_at": "2022-09-04T14:39:43.392578Z",
"structure_string": "Nb4 O4 F6\n1.0\n5.264284 0.000000 0.000000\n-0.028019 5.799364 0.000000\n-2.452973 -2.198109 6.207462\nNb O F\n4 4 6\ndirect\n0.411194 0.314355 0.320372 Nb\n0.588806 0.685645 0.679628 Nb\n0.077699 0.186699 0.679228 Nb\n0.922301 0.813301 0.320772 Nb\n0.246431 0.640726 0.402166 O\n0.753569 0.359274 0.597834 O\n0.162346 0.139228 0.402607 O\n0.837654 0.860772 0.597393 O\n0.115898 0.248857 0.003203 F\n0.884102 0.751143 0.996797 F\n0.565421 0.975669 0.212215 F\n0.434579 0.024331 0.787785 F\n0.662582 0.472628 0.206142 F\n0.337418 0.527372 0.793858 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 4.815848003429037,
"density_atomic": 0.07387445449526472,
"volume": 189.5107056377301,
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"formula_full": "Nb4 O4 F6",
"formula_reduced": "Nb2O2F3",
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"energy": -114.50509939,
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"updated_at": "2021-11-28T01:34:43.812000Z",
"spacegroup": 2
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{
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"formula_full": "Mg4 B16 H80 N8",
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{
"id": "mp-1212621",
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{
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{
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}