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{
"id": "mp-753600",
"created_at": "2022-09-04T14:44:15.021940Z",
"structure_string": "Bi6 O8 F2\n1.0\n2.033374 -6.300287 0.000000\n2.033374 6.300287 0.000000\n0.000000 0.000000 11.573101\nBi O F\n6 8 2\ndirect\n0.330847 0.669153 0.250000 Bi\n0.366682 0.633318 0.593065 Bi\n0.366682 0.633318 0.906935 Bi\n0.633318 0.366682 0.093065 Bi\n0.633318 0.366682 0.406935 Bi\n0.669153 0.330847 0.750000 Bi\n0.461442 0.538558 0.750000 O\n0.753177 0.246823 0.250000 O\n0.224438 0.775562 0.401669 O\n0.224438 0.775562 0.098331 O\n0.775562 0.224438 0.901669 O\n0.775562 0.224438 0.598331 O\n0.246823 0.753177 0.750000 O\n0.538558 0.461442 0.250000 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 7.951365001503535,
"density_atomic": 0.053958844893778536,
"volume": 296.52228529904653,
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"formula_full": "Bi6 O8 F2",
"formula_reduced": "Bi3O4F",
"formula_anonymous": "AB3C4",
"energy": -95.33584081,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.879000Z",
"spacegroup": 63
},
{
"id": "mp-753601",
"created_at": "2022-09-04T14:43:52.341525Z",
"structure_string": "Li4 Mn2 F12\n1.0\n5.221302 0.000000 0.000000\n0.000000 5.082790 0.000000\n0.000000 5.089403 7.510637\nLi Mn F\n4 2 12\ndirect\n0.261929 0.505104 0.499972 Li\n0.205777 0.743804 0.758176 Li\n0.738071 0.505104 0.999972 Li\n0.794223 0.743804 0.258176 Li\n0.249635 0.001552 0.999903 Mn\n0.750365 0.001552 0.499903 Mn\n0.302682 0.104535 0.770115 F\n0.556673 0.777972 0.072645 F\n0.580313 0.369602 0.441359 F\n0.069150 0.653008 0.046155 F\n0.043651 0.239083 0.432081 F\n0.820074 0.872916 0.730178 F\n0.697318 0.104535 0.270115 F\n0.443327 0.777972 0.572645 F\n0.419687 0.369602 0.941359 F\n0.930850 0.653008 0.546155 F\n0.956349 0.239083 0.932081 F\n0.179926 0.872916 0.230178 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0459473475821603,
"density_atomic": 0.0903056145345353,
"volume": 199.32315496415026,
"volume_molar": 6.668622755118919,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -99.87456839,
"energy_per_atom": -5.548587132777778,
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"is_magnetic": true,
"total_magnetization": 5.999649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.132000Z",
"spacegroup": 7
},
{
"id": "mp-753602",
"created_at": "2022-09-04T14:42:11.289938Z",
"structure_string": "Li12 Mn4 O8 F8\n1.0\n-0.000161 -4.033377 -4.033364\n-8.882871 -2.016856 -2.016870\n-0.000010 4.107517 -4.107502\nLi Mn O F\n12 4 8 8\ndirect\n0.750101 0.500323 0.000002 Li\n0.000107 0.000309 0.500004 Li\n0.250101 0.500319 0.000002 Li\n0.500109 0.000305 0.500004 Li\n0.375496 0.750190 0.750160 Li\n0.625501 0.250188 0.250161 Li\n0.875492 0.750189 0.750159 Li\n0.125496 0.250188 0.250161 Li\n0.375496 0.750191 0.249848 Li\n0.625500 0.250189 0.749847 Li\n0.875491 0.750190 0.249848 Li\n0.125495 0.250189 0.749847 Li\n0.500070 0.000695 0.999904 Mn\n0.750075 0.500728 0.499931 Mn\n0.000097 0.000684 0.999906 Mn\n0.249834 0.500864 0.500164 Mn\n0.499993 0.500921 0.272854 O\n0.749977 0.000953 0.772852 O\n0.000007 0.500922 0.272855 O\n0.249965 0.000953 0.772854 O\n0.499989 0.500921 0.727142 O\n0.749973 0.000954 0.227156 O\n0.000002 0.500922 0.727140 O\n0.249963 0.000953 0.227156 O\n0.370179 0.260982 0.000005 F\n0.620193 0.760980 0.500003 F\n0.870186 0.260962 0.000005 F\n0.120202 0.760959 0.500004 F\n0.630262 0.740701 0.000006 F\n0.880251 0.240694 0.500003 F\n0.130253 0.740724 0.000004 F\n0.380248 0.240709 0.500004 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.2893596616844785,
"density_atomic": 0.10872361135912029,
"volume": 294.3242925798535,
"volume_molar": 5.538944746885317,
"formula_full": "Li12 Mn4 O8 F8",
"formula_reduced": "Li3Mn(OF)2",
"formula_anonymous": "AB2C2D3",
"energy": -198.86207532,
"energy_per_atom": -6.21443985375,
"energy_above_hull": null,
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"energy_uncorrected": -182.99807532,
"band_gap": 2.4193,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.735000Z",
"spacegroup": 65
},
{
"id": "mp-753603",
"created_at": "2022-09-04T14:40:30.280555Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n-0.120196 0.001214 5.023322\n5.766207 -0.000152 0.141478\n-0.000321 10.274103 0.002478\nLi Mn O F\n8 4 4 12\ndirect\n0.990911 0.248738 0.271507 Li\n0.990907 0.748997 0.271591 Li\n0.508712 0.251226 0.771696 Li\n0.508678 0.751007 0.771648 Li\n0.503440 0.249329 0.207614 Li\n0.503434 0.749448 0.207628 Li\n0.996418 0.250696 0.707818 Li\n0.996363 0.750592 0.707630 Li\n0.523424 0.500633 0.505702 Mn\n0.976561 0.999215 0.005410 Mn\n0.523410 0.000841 0.505763 Mn\n0.976922 0.499262 0.005621 Mn\n0.704573 0.250756 0.582379 O\n0.704591 0.750727 0.582389 O\n0.795689 0.249281 0.082099 O\n0.795624 0.749311 0.082139 O\n0.729668 0.999486 0.320587 F\n0.729654 0.499486 0.320519 F\n0.770219 0.500581 0.820709 F\n0.770173 0.000431 0.820539 F\n0.238235 0.499119 0.185845 F\n0.238268 0.999134 0.185781 F\n0.261688 0.000884 0.685941 F\n0.261700 0.500881 0.685875 F\n0.202584 0.249287 0.926208 F\n0.202579 0.749260 0.926215 F\n0.297768 0.250673 0.426585 F\n0.297807 0.750718 0.426570 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.1633713204324208,
"density_atomic": 0.09403250460733506,
"volume": 297.7693736535424,
"volume_molar": 6.404318150566671,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -171.81718531,
"energy_per_atom": -6.136328046785715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -156.85318531,
"band_gap": 1.0222000000000002,
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"is_magnetic": true,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.722000Z",
"spacegroup": 26
},
{
"id": "mp-753604",
"created_at": "2022-09-04T14:42:53.873402Z",
"structure_string": "Li2 V2 F12\n1.0\n5.398582 0.000000 0.000000\n0.000000 5.234452 0.000000\n0.000000 5.175585 7.535252\nLi V F\n2 2 12\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.019457 0.144420 0.767768 F\n0.277403 0.768535 0.045243 F\n0.309881 0.322930 0.457855 F\n0.809881 0.677070 0.042145 F\n0.777403 0.231465 0.454757 F\n0.519457 0.855580 0.732232 F\n0.480543 0.144420 0.267768 F\n0.222597 0.768535 0.545243 F\n0.190119 0.322930 0.957855 F\n0.690119 0.677070 0.542145 F\n0.722597 0.231465 0.954757 F\n0.980543 0.855580 0.232232 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.680635974412558,
"density_atomic": 0.07514001505275376,
"volume": 212.93581041695072,
"volume_molar": 8.014558894847196,
"formula_full": "Li2 V2 F12",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
"energy": -92.38352237,
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"energy_uncorrected": -83.43952237,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.826000Z",
"spacegroup": 14
},
{
"id": "mp-753605",
"created_at": "2022-09-04T14:41:13.356555Z",
"structure_string": "Li4 Cu4 S4\n1.0\n4.929055 0.000000 0.000000\n0.000000 5.150337 0.000000\n0.000000 0.000000 8.322929\nLi Cu S\n4 4 4\ndirect\n0.250000 0.013997 0.638536 Li\n0.750000 0.513997 0.861464 Li\n0.250000 0.486003 0.138536 Li\n0.750000 0.986003 0.361464 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.217868 0.627616 S\n0.250000 0.717868 0.872384 S\n0.750000 0.282132 0.127616 S\n0.250000 0.782132 0.372384 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 3.2238714950965894,
"density_atomic": 0.056794429974059764,
"volume": 211.2883253776976,
"volume_molar": 10.60340030307646,
"formula_full": "Li4 Cu4 S4",
"formula_reduced": "LiCuS",
"formula_anonymous": "ABC",
"energy": -51.20260585,
"energy_per_atom": -4.266883820833333,
"energy_above_hull": null,
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"energy_uncorrected": -49.19060585,
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"total_magnetization": 9.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.977000Z",
"spacegroup": 62
},
{
"id": "mp-753606",
"created_at": "2022-09-04T14:44:58.149300Z",
"structure_string": "Mn2 Co2 O8\n1.0\n-2.826934 2.935037 4.034602\n2.826934 -2.935037 4.034602\n2.826934 2.935037 -4.034602\nMn Co O\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.204403 0.739226 0.465177 O\n0.774048 0.739226 0.034823 O\n0.766187 0.740431 0.474244 O\n0.766187 0.291943 0.025756 O\n0.233813 0.708057 0.974244 O\n0.233813 0.259569 0.525756 O\n0.225952 0.260774 0.965177 O\n0.795597 0.260774 0.534823 O\n",
"nsites": 12,
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"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.411527851375815,
"density_atomic": 0.08961718656340183,
"volume": 133.9028869368747,
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"formula_full": "Mn2 Co2 O8",
"formula_reduced": "MnCoO4",
"formula_anonymous": "ABC4",
"energy": -88.76568571,
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"updated_at": "2021-11-28T01:36:50.638000Z",
"spacegroup": 74
},
{
"id": "mp-753607",
"created_at": "2022-09-04T14:47:31.786005Z",
"structure_string": "Mn7 F18\n1.0\n7.232458 0.000000 0.000000\n-3.311260 6.815922 0.000000\n-0.537806 -0.759432 7.936856\nMn F\n7 18\ndirect\n0.203951 0.884761 0.187422 Mn\n0.000000 0.000000 0.500000 Mn\n0.177199 0.385444 0.201805 Mn\n0.388374 0.275605 0.878134 Mn\n0.611626 0.724395 0.121866 Mn\n0.822801 0.614556 0.798195 Mn\n0.796049 0.115239 0.812578 Mn\n0.074536 0.768986 0.933888 F\n0.116684 0.616064 0.248650 F\n0.069890 0.248960 0.404282 F\n0.088798 0.138811 0.758771 F\n0.483948 0.908327 0.165536 F\n0.312249 0.493492 0.993662 F\n0.747716 0.989186 0.556800 F\n0.445596 0.537284 0.305188 F\n0.275857 0.157529 0.111148 F\n0.724143 0.842471 0.888852 F\n0.554404 0.462716 0.694812 F\n0.252284 0.010814 0.443200 F\n0.687751 0.506508 0.006338 F\n0.516052 0.091673 0.834464 F\n0.911202 0.861189 0.241229 F\n0.930110 0.751040 0.595718 F\n0.883316 0.383936 0.751350 F\n0.925464 0.231014 0.066112 F\n",
"nsites": 25,
"nelements": 2,
"elements": [
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],
"chemical_system": "F-Mn",
"density": 3.0835297511910653,
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"volume": 391.25421838042075,
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"formula_full": "Mn7 F18",
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"formula_anonymous": "A7B18",
"energy": -168.49020406,
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"updated_at": "2021-11-28T01:38:09.967000Z",
"spacegroup": 2
},
{
"id": "mp-753608",
"created_at": "2022-09-04T14:46:40.926018Z",
"structure_string": "Mn5 O7 F1\n1.0\n5.049041 -3.101815 0.000000\n5.049041 3.101815 0.000000\n3.143479 0.000000 5.023207\nMn O F\n5 7 1\ndirect\n0.370122 0.370122 0.875092 Mn\n0.378154 0.378154 0.378154 Mn\n0.986485 0.986485 0.986485 Mn\n0.875092 0.370122 0.370122 Mn\n0.370122 0.875092 0.370122 Mn\n0.604642 0.186896 0.604642 O\n0.141709 0.141709 0.574654 O\n0.186896 0.604642 0.604642 O\n0.574654 0.141709 0.141709 O\n0.125782 0.125782 0.125782 O\n0.141709 0.574654 0.141709 O\n0.604642 0.604642 0.186896 O\n0.627685 0.627685 0.627685 F\n",
"nsites": 13,
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"elements": [
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"O",
"F"
],
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"density": 4.28155547491202,
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"volume": 157.3388096183024,
"volume_molar": 7.288588142555838,
"formula_full": "Mn5 O7 F1",
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"formula_anonymous": "AB5C7",
"energy": -108.63641592,
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"spacegroup": 160
},
{
"id": "mp-753609",
"created_at": "2022-09-04T14:39:45.044361Z",
"structure_string": "Li8 Mn4 P8 O32\n1.0\n-2.030082 -1.102770 4.048811\n4.958807 -0.136950 -0.104141\n-0.966534 26.999599 7.992068\nLi Mn P O\n8 4 8 32\ndirect\n0.673942 0.208125 0.037749 Li\n0.424033 0.208265 0.287765 Li\n0.173928 0.208264 0.537759 Li\n0.923924 0.208103 0.787710 Li\n0.075823 0.791726 0.212276 Li\n0.825966 0.791754 0.462234 Li\n0.575896 0.791698 0.712258 Li\n0.325830 0.791622 0.962269 Li\n0.874610 0.499947 0.624993 Mn\n0.625175 0.500120 0.874966 Mn\n0.375346 0.500041 0.125022 Mn\n0.125345 0.500109 0.375005 Mn\n0.714707 0.157508 0.177930 P\n0.464764 0.157606 0.427912 P\n0.214157 0.157234 0.677905 P\n0.964556 0.157477 0.927882 P\n0.035654 0.842687 0.072111 P\n0.785690 0.842795 0.322097 P\n0.535125 0.842402 0.572094 P\n0.285515 0.842667 0.822063 P\n0.539820 0.149769 0.224321 O\n0.289952 0.149889 0.474305 O\n0.039258 0.149767 0.724301 O\n0.789751 0.149806 0.974298 O\n0.210349 0.850047 0.025711 O\n0.960513 0.850226 0.275703 O\n0.709970 0.850024 0.525693 O\n0.460476 0.850235 0.775682 O\n0.581786 0.263318 0.137198 O\n0.331916 0.263506 0.387180 O\n0.081367 0.263333 0.637162 O\n0.831645 0.263430 0.887154 O\n0.168412 0.736530 0.112847 O\n0.918501 0.736705 0.362834 O\n0.667947 0.736518 0.612820 O\n0.418194 0.736606 0.862794 O\n0.062524 0.166046 0.085986 O\n0.812544 0.166154 0.335972 O\n0.562025 0.165842 0.585928 O\n0.312377 0.166015 0.835918 O\n0.687856 0.834046 0.164085 O\n0.437901 0.834142 0.414062 O\n0.187246 0.833821 0.664035 O\n0.937644 0.833988 0.914023 O\n0.083870 0.378799 0.182442 O\n0.833986 0.378900 0.432421 O\n0.583480 0.378804 0.682417 O\n0.333783 0.378908 0.932394 O\n0.666287 0.621074 0.067608 O\n0.416374 0.621195 0.317590 O\n0.165985 0.621144 0.567577 O\n0.916276 0.621264 0.817537 O\n",
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],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.08940096151997447,
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"volume_molar": 6.736102898238404,
"formula_full": "Li8 Mn4 P8 O32",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
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"energy_per_atom": -7.328857134230769,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -352.44457098,
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"updated_at": "2021-11-28T01:34:27.283000Z",
"spacegroup": 2
},
{
"id": "mp-753610",
"created_at": "2022-09-04T14:39:24.135467Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n3.041585 -11.045727 0.000000\n3.041585 11.045727 0.000000\n0.000000 0.000000 8.300787\nBa Ca I\n2 2 8\ndirect\n0.837477 0.162523 0.420500 Ba\n0.162523 0.837477 0.920500 Ba\n0.590995 0.409005 0.501218 Ca\n0.409005 0.590995 0.001218 Ca\n0.909490 0.090510 0.033549 I\n0.539469 0.460531 0.857561 I\n0.669040 0.330960 0.190332 I\n0.712599 0.287401 0.706547 I\n0.090510 0.909490 0.533549 I\n0.287401 0.712599 0.206547 I\n0.460531 0.539469 0.357561 I\n0.330960 0.669040 0.690332 I\n",
"nsites": 12,
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"elements": [
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"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 4.0788773069222675,
"density_atomic": 0.021514820024882322,
"volume": 557.755072369732,
"volume_molar": 27.99066296178761,
"formula_full": "Ba2 Ca2 I8",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -42.77710975,
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"energy_uncorrected": -39.74510975,
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"updated_at": "2021-11-28T01:34:36.215000Z",
"spacegroup": 36
},
{
"id": "mp-753611",
"created_at": "2022-09-04T14:40:28.724921Z",
"structure_string": "P4 Cl12 O4\n1.0\n5.969239 0.000000 0.000000\n0.000000 9.504725 0.000000\n0.000000 0.000000 12.104269\nP Cl O\n4 12 4\ndirect\n0.868040 0.759309 0.179279 P\n0.368040 0.259309 0.320721 P\n0.868040 0.740691 0.679279 P\n0.368040 0.240691 0.820721 P\n0.095583 0.750230 0.057319 Cl\n0.672864 0.923313 0.137213 Cl\n0.674506 0.589492 0.153932 Cl\n0.174506 0.089492 0.346068 Cl\n0.172864 0.423313 0.362787 Cl\n0.595583 0.250230 0.442681 Cl\n0.095583 0.749770 0.557319 Cl\n0.672864 0.576687 0.637213 Cl\n0.674506 0.910508 0.653932 Cl\n0.174506 0.410508 0.846068 Cl\n0.172864 0.076687 0.862787 Cl\n0.595583 0.249770 0.942681 Cl\n0.462976 0.268792 0.208684 O\n0.962976 0.768792 0.291316 O\n0.462976 0.231208 0.708684 O\n0.962976 0.731208 0.791316 O\n",
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"O"
],
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"density": 1.4830140231905524,
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"volume": 686.7475052446612,
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"formula_full": "P4 Cl12 O4",
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"updated_at": "2021-11-28T01:34:53.118000Z",
"spacegroup": 33
}
]
}