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{
"id": "mp-1211611",
"created_at": "2022-09-04T14:40:31.767751Z",
"structure_string": "K4 Na4 Ti8 P8 O40\n1.0\n6.374662 0.000000 0.000000\n0.000000 10.705596 0.000000\n0.000000 0.000000 12.911104\nK Na Ti P O\n4 4 8 8 40\ndirect\n0.180755 0.580413 0.100721 K\n0.819245 0.080413 0.899279 K\n0.319245 0.580413 0.600721 K\n0.680755 0.080413 0.399279 K\n0.767333 0.299830 0.149377 Na\n0.232667 0.799830 0.850623 Na\n0.732667 0.299830 0.649377 Na\n0.267333 0.799830 0.350623 Na\n0.492925 0.013209 0.127981 Ti\n0.507075 0.513209 0.872019 Ti\n0.007075 0.013209 0.627981 Ti\n0.992925 0.513209 0.372019 Ti\n0.260177 0.266023 0.254314 Ti\n0.739823 0.766023 0.745686 Ti\n0.239823 0.266023 0.754314 Ti\n0.760177 0.766023 0.245686 Ti\n0.998683 0.024356 0.184096 P\n0.001317 0.524356 0.815904 P\n0.501317 0.024356 0.684096 P\n0.498683 0.524356 0.315904 P\n0.338890 0.275830 0.003882 P\n0.661110 0.775830 0.996118 P\n0.161110 0.275830 0.503882 P\n0.838890 0.775830 0.496118 P\n0.030129 0.397972 0.274909 O\n0.969871 0.897972 0.725091 O\n0.469871 0.397972 0.774909 O\n0.530129 0.897972 0.225091 O\n0.305316 0.553362 0.383796 O\n0.694684 0.053362 0.616204 O\n0.194684 0.553362 0.883796 O\n0.805316 0.053362 0.116204 O\n0.462135 0.154453 0.224166 O\n0.537865 0.654453 0.775834 O\n0.037865 0.154453 0.724166 O\n0.962135 0.654453 0.275834 O\n0.300648 0.254622 0.405789 O\n0.699352 0.754622 0.594211 O\n0.199352 0.254622 0.905789 O\n0.800648 0.754622 0.094211 O\n0.031952 0.399254 0.492941 O\n0.968048 0.899254 0.507059 O\n0.468048 0.399254 0.992941 O\n0.531952 0.899254 0.007059 O\n0.031692 0.140548 0.255130 O\n0.968308 0.640548 0.744870 O\n0.468308 0.140548 0.755130 O\n0.531692 0.640548 0.244870 O\n0.189719 0.292877 0.098760 O\n0.810281 0.792877 0.901240 O\n0.310281 0.292877 0.598760 O\n0.689719 0.792877 0.401240 O\n0.493315 0.167267 0.017345 O\n0.506685 0.667267 0.982655 O\n0.006685 0.167267 0.517345 O\n0.993315 0.667267 0.482655 O\n0.465048 0.410134 0.243910 O\n0.534952 0.910134 0.756090 O\n0.034952 0.410134 0.743910 O\n0.965048 0.910134 0.256090 O\n0.187175 0.000850 0.112221 O\n0.812825 0.500850 0.887779 O\n0.312825 0.000850 0.612221 O\n0.687175 0.500850 0.387779 O\n",
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"volume_molar": 8.290912284510496,
"formula_full": "K4 Na4 Ti8 P8 O40",
"formula_reduced": "KNaTi2(PO5)2",
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"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.135000Z",
"spacegroup": 33
},
{
"id": "mp-644136",
"created_at": "2022-09-04T14:42:12.232409Z",
"structure_string": "Li2 H2 Pt1\n1.0\n-1.509167 1.663656 5.046693\n1.509167 -1.663656 5.046693\n1.509167 1.663656 -5.046693\nLi H Pt\n2 2 1\ndirect\n0.639325 0.639325 0.000000 Li\n0.360675 0.360675 0.000000 Li\n0.834660 0.834660 0.000000 H\n0.165340 0.165340 0.000000 H\n0.000000 0.000000 0.000000 Pt\n",
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"elements": [
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"density": 6.9123631551428675,
"density_atomic": 0.09865118255390828,
"volume": 50.68362963888175,
"volume_molar": 6.104479038261077,
"formula_full": "Li2 H2 Pt1",
"formula_reduced": "Li2H2Pt",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:35:46.146000Z",
"spacegroup": 71
},
{
"id": "mp-997035",
"created_at": "2022-09-04T14:48:18.639158Z",
"structure_string": "Cu2 O4 F2\n1.0\n3.226584 -4.097376 0.000000\n3.226584 4.097376 0.000000\n0.000000 0.000000 3.958103\nCu O F\n2 4 2\ndirect\n0.716159 0.716159 0.000000 Cu\n0.283841 0.283841 0.500000 Cu\n0.013906 0.786692 0.719426 O\n0.213308 0.986094 0.780574 O\n0.986094 0.213308 0.219426 O\n0.786692 0.013906 0.280574 O\n0.391522 0.608478 0.250000 F\n0.608478 0.391522 0.750000 F\n",
"nsites": 8,
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"formula_full": "Cu2 O4 F2",
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},
{
"id": "mp-1219693",
"created_at": "2022-09-04T14:48:18.760610Z",
"structure_string": "Sb4 H6 C6 S2 Cl12 O10 F6\n1.0\n7.094945 0.000000 0.000000\n-2.639896 9.624386 0.000000\n-0.011129 -0.099928 14.432436\nSb H C S Cl O F\n4 6 6 2 12 10 6\ndirect\n0.657596 0.272851 0.863116 Sb\n0.341353 0.726922 0.363251 Sb\n0.342404 0.727149 0.136884 Sb\n0.658647 0.273078 0.636749 Sb\n0.301771 0.571005 0.751442 H\n0.698229 0.428995 0.248558 H\n0.072218 0.585026 0.693467 H\n0.927782 0.414974 0.306533 H\n0.858096 0.664750 0.195785 H\n0.141904 0.335250 0.804215 H\n0.915304 0.921250 0.749909 C\n0.084696 0.078750 0.250091 C\n0.148272 0.524851 0.734923 C\n0.851728 0.475149 0.265077 C\n0.064310 0.397299 0.765084 C\n0.935690 0.602701 0.234916 C\n0.678468 0.973442 0.749632 S\n0.321532 0.026558 0.250368 S\n0.643095 0.502750 0.884716 Cl\n0.356265 0.497556 0.384535 Cl\n0.356905 0.497250 0.115284 Cl\n0.643735 0.502444 0.615465 Cl\n0.396162 0.167586 0.958718 Cl\n0.602470 0.833237 0.459517 Cl\n0.603838 0.832414 0.041282 Cl\n0.397530 0.166763 0.540483 Cl\n0.907258 0.283259 0.971273 Cl\n0.089079 0.717028 0.469312 Cl\n0.092742 0.716741 0.028727 Cl\n0.910921 0.282972 0.530688 Cl\n0.495611 0.236572 0.749381 O\n0.504389 0.763428 0.250619 O\n0.867100 0.329477 0.752152 O\n0.132900 0.670523 0.247848 O\n0.695645 0.059774 0.835875 O\n0.303890 0.941109 0.336145 O\n0.304355 0.940226 0.164125 O\n0.696110 0.058891 0.663855 O\n0.524134 0.847305 0.749571 O\n0.475866 0.152695 0.250429 O\n0.921696 0.845110 0.825962 F\n0.077569 0.155893 0.326433 F\n0.078304 0.154890 0.174038 F\n0.922431 0.844107 0.673567 F\n0.068558 0.034404 0.750162 F\n0.931442 0.965596 0.249838 F\n",
"nsites": 46,
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"elements": [
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"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.238798796320685,
"density_atomic": 0.04667626808181796,
"volume": 985.5115220301558,
"volume_molar": 12.901932839711822,
"formula_full": "Sb4 H6 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H3C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E3F5G6",
"energy": -239.28860763,
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"spacegroup": 2
},
{
"id": "mp-1095618",
"created_at": "2022-09-04T14:45:06.829603Z",
"structure_string": "Pt4 N8\n1.0\n4.868658 0.000000 0.000000\n0.000000 4.868658 0.000000\n0.000000 0.000000 4.868658\nPt N\n4 8\ndirect\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.083897 0.916103 0.416103 N\n0.916103 0.416103 0.083897 N\n0.416103 0.083897 0.916103 N\n0.583897 0.583897 0.583897 N\n0.916103 0.083897 0.583897 N\n0.083897 0.583897 0.916103 N\n0.583897 0.916103 0.083897 N\n0.416103 0.416103 0.416103 N\n",
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"elements": [
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"N"
],
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"density": 12.840318378374118,
"density_atomic": 0.10398086849668282,
"volume": 115.40584507026715,
"volume_molar": 5.791585362832507,
"formula_full": "Pt4 N8",
"formula_reduced": "PtN2",
"formula_anonymous": "AB2",
"energy": -88.39881677000001,
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"spacegroup": 205
},
{
"id": "mp-1026624",
"created_at": "2022-09-04T14:46:02.065621Z",
"structure_string": "Rb1 Mg14 B1\n1.0\n6.392240 0.000000 0.000000\n-3.196120 5.535842 -0.000000\n0.000000 0.000000 10.687990\nRb Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.174402 0.837200 0.125000 Mg\n0.156085 0.828042 0.625000 Mg\n0.662800 0.325598 0.125000 Mg\n0.671958 0.343915 0.625000 Mg\n0.662800 0.837200 0.125000 Mg\n0.671958 0.828042 0.625000 Mg\n0.330060 0.169940 0.405706 Mg\n0.330060 0.169940 0.844294 Mg\n0.330060 0.660120 0.405706 Mg\n0.330060 0.660120 0.844294 Mg\n0.839880 0.169940 0.405706 Mg\n0.839880 0.169940 0.844294 Mg\n0.833333 0.666667 0.365758 Mg\n0.833333 0.666667 0.884242 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
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],
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"formula_full": "Rb1 Mg14 B1",
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{
"id": "mp-1192780",
"created_at": "2022-09-04T14:44:12.197416Z",
"structure_string": "Cr8 Fe4 O16\n1.0\n0.000064 -3.032315 0.000002\n-9.261047 0.000189 0.000016\n0.000020 0.000005 -10.803909\nCr Fe O\n8 4 16\ndirect\n0.750044 0.950054 0.383022 Cr\n0.250038 0.549944 0.883021 Cr\n0.749992 0.907227 0.904196 Cr\n0.249984 0.592773 0.404199 Cr\n0.749958 0.450050 0.116977 Cr\n0.249982 0.049953 0.616986 Cr\n0.749987 0.407205 0.595804 Cr\n0.249995 0.092790 0.095809 Cr\n0.750004 0.246003 0.829034 Fe\n0.249972 0.253995 0.329028 Fe\n0.750054 0.745983 0.670965 Fe\n0.250022 0.754020 0.170969 Fe\n0.749997 0.191450 0.653875 O\n0.750064 0.691461 0.846112 O\n0.250032 0.808543 0.346119 O\n0.249945 0.308548 0.153876 O\n0.750001 0.112652 0.971243 O\n0.749976 0.612615 0.528755 O\n0.249994 0.887379 0.028748 O\n0.249975 0.387348 0.471243 O\n0.750006 0.051844 0.215744 O\n0.749987 0.551828 0.284264 O\n0.249970 0.948177 0.784264 O\n0.249998 0.448149 0.715739 O\n0.750008 0.417851 0.932674 O\n0.749968 0.917860 0.567329 O\n0.249968 0.582144 0.067322 O\n0.250080 0.082155 0.432683 O\n",
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"formula_full": "Cr8 Fe4 O16",
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{
"id": "mp-25840",
"created_at": "2022-09-04T14:44:09.122457Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.701793 0.000000 0.000000\n0.000000 8.608810 0.000000\n0.000000 8.468754 12.052943\nLi Ti P O\n4 8 12 48\ndirect\n0.219746 0.026087 0.179219 Li\n0.719746 0.973913 0.320781 Li\n0.280254 0.026087 0.679219 Li\n0.780254 0.973913 0.820781 Li\n0.471565 0.629696 0.620155 Ti\n0.971565 0.370304 0.879845 Ti\n0.040106 0.855862 0.390036 Ti\n0.540106 0.144138 0.109964 Ti\n0.459894 0.855862 0.890036 Ti\n0.959894 0.144138 0.609964 Ti\n0.028435 0.629696 0.120155 Ti\n0.528435 0.370304 0.379845 Ti\n0.749236 0.538890 0.493008 P\n0.618119 0.250609 0.852517 P\n0.893510 0.964726 0.143827 P\n0.118119 0.749391 0.647483 P\n0.393510 0.035274 0.356173 P\n0.249236 0.461110 0.006992 P\n0.750764 0.538890 0.993008 P\n0.606490 0.964726 0.643827 P\n0.881881 0.250609 0.352517 P\n0.106490 0.035274 0.856173 P\n0.381881 0.749391 0.147483 P\n0.250764 0.461110 0.506992 P\n0.136082 0.625091 0.433642 O\n0.108042 0.208612 0.861121 O\n0.327474 0.484742 0.591852 O\n0.409549 0.915225 0.158887 O\n0.634034 0.543008 0.570334 O\n0.790754 0.297511 0.831660 O\n0.576215 0.183712 0.972618 O\n0.010759 0.931202 0.233318 O\n0.835669 0.732356 0.427768 O\n0.731331 0.992151 0.177934 O\n0.942150 0.146294 0.033385 O\n0.514026 0.418992 0.771912 O\n0.014026 0.581008 0.728088 O\n0.442150 0.853706 0.466615 O\n0.231331 0.007849 0.322066 O\n0.335669 0.267644 0.072232 O\n0.510759 0.068798 0.266682 O\n0.076215 0.816288 0.527382 O\n0.290754 0.702489 0.668340 O\n0.134034 0.456992 0.929666 O\n0.827474 0.515258 0.908148 O\n0.608042 0.791388 0.638879 O\n0.909549 0.084775 0.341113 O\n0.636082 0.374909 0.066358 O\n0.363918 0.625091 0.933642 O\n0.090451 0.915225 0.658887 O\n0.391958 0.208612 0.361121 O\n0.172526 0.484742 0.091852 O\n0.865966 0.543008 0.070334 O\n0.709246 0.297511 0.331660 O\n0.923785 0.183712 0.472618 O\n0.489241 0.931202 0.733318 O\n0.664331 0.732356 0.927768 O\n0.768669 0.992151 0.677934 O\n0.557850 0.146294 0.533385 O\n0.985974 0.418992 0.271912 O\n0.485974 0.581008 0.228088 O\n0.057850 0.853706 0.966615 O\n0.268669 0.007849 0.822066 O\n0.164331 0.267644 0.572232 O\n0.989241 0.068798 0.766682 O\n0.423785 0.816288 0.027382 O\n0.209246 0.702489 0.168340 O\n0.365966 0.456992 0.429666 O\n0.590451 0.084775 0.841113 O\n0.672526 0.515258 0.408148 O\n0.891958 0.791388 0.138879 O\n0.863918 0.374909 0.566358 O\n",
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"volume": 902.9110615448577,
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"formula_full": "Li4 Ti8 P12 O48",
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