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{
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"results": [
{
"id": "mp-1078405",
"created_at": "2022-09-04T14:44:22.871863Z",
"structure_string": "Ba2 Th1 Cu2 Se5\n1.0\n2.151389 7.142158 0.000000\n-2.151389 7.142158 0.000000\n0.000000 4.289369 8.876258\nBa Th Cu Se\n2 1 2 5\ndirect\n0.174431 0.174431 0.306432 Ba\n0.825569 0.825569 0.693568 Ba\n0.000000 0.000000 0.000000 Th\n0.553099 0.553099 0.708758 Cu\n0.446901 0.446901 0.291242 Cu\n0.149224 0.149224 0.685724 Se\n0.850776 0.850776 0.314276 Se\n0.382906 0.382906 0.935733 Se\n0.617094 0.617094 0.064267 Se\n0.500000 0.500000 0.500000 Se\n",
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{
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"structure_string": "Er8 Te12\n1.0\n0.000000 6.127624 12.981154\n4.346673 0.000000 12.981154\n4.346673 6.127624 0.000000\nEr Te\n8 12\ndirect\n0.000469 0.000469 0.499531 Er\n0.499531 0.499531 0.000469 Er\n0.249531 0.249531 0.750469 Er\n0.750469 0.750469 0.249531 Er\n0.667319 0.667319 0.832681 Er\n0.832681 0.832681 0.667319 Er\n0.582681 0.582681 0.417319 Er\n0.417319 0.417319 0.582681 Er\n0.668723 0.165731 0.830546 Te\n0.335000 0.830546 0.165731 Te\n0.830546 0.335000 0.668723 Te\n0.165731 0.668723 0.335000 Te\n0.581277 0.084269 0.419454 Te\n0.915000 0.419454 0.084269 Te\n0.419454 0.915000 0.581277 Te\n0.084269 0.581277 0.915000 Te\n0.751404 0.248596 0.248596 Te\n0.248596 0.751404 0.751404 Te\n0.498596 0.001404 0.001404 Te\n0.001404 0.498596 0.498596 Te\n",
"nsites": 20,
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"spacegroup": 70
},
{
"id": "mp-973101",
"created_at": "2022-09-04T14:44:22.889086Z",
"structure_string": "La1 Ho1 Ru2\n1.0\n0.000000 3.476238 3.476238\n3.476238 0.000000 3.476238\n3.476238 3.476238 0.000000\nLa Ho Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "La1 Ho1 Ru2",
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"spacegroup": 225
},
{
"id": "mp-1176948",
"created_at": "2022-09-04T14:44:22.890572Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.761972 0.000000 0.000000\n-4.870543 8.545743 0.000000\n-0.044447 -0.029560 14.022098\nLi V P O\n12 6 16 58\ndirect\n0.765015 0.665464 0.942071 Li\n0.898786 0.661936 0.435243 Li\n0.335013 0.235949 0.437828 Li\n0.328491 0.094249 0.944859 Li\n0.899390 0.230927 0.946123 Li\n0.235033 0.903195 0.556536 Li\n0.757955 0.097319 0.434901 Li\n0.341386 0.673004 0.893451 Li\n0.093622 0.330778 0.558093 Li\n0.231735 0.324364 0.065566 Li\n0.978427 0.959253 0.014936 Li\n0.949926 0.965891 0.497897 Li\n0.438491 0.001340 0.749252 V\n0.566662 0.999137 0.245424 V\n0.002404 0.567809 0.249482 V\n0.996864 0.437851 0.752078 V\n0.565019 0.567117 0.746250 V\n0.441630 0.441143 0.251327 V\n0.775234 0.687999 0.156544 P\n0.916012 0.689715 0.655023 P\n0.313875 0.228412 0.658171 P\n0.662615 0.333877 0.870403 P\n0.667336 0.332550 0.369886 P\n0.309332 0.088696 0.156231 P\n0.228251 0.915060 0.339730 P\n0.912241 0.226986 0.159511 P\n0.089953 0.780650 0.839891 P\n0.775550 0.085959 0.654290 P\n0.695941 0.913444 0.839779 P\n0.328236 0.663733 0.631022 P\n0.334789 0.665516 0.132033 P\n0.695786 0.781069 0.339055 P\n0.086642 0.312687 0.342839 P\n0.226377 0.317405 0.843062 P\n0.803475 0.793263 0.419495 O\n0.749012 0.661916 0.662219 O\n0.992588 0.784296 0.920649 O\n0.914695 0.656891 0.170878 O\n0.619774 0.533304 0.167222 O\n0.664236 0.482467 0.827515 O\n0.472330 0.379180 0.670445 O\n0.232799 0.232131 0.930869 O\n0.334225 0.256096 0.162809 O\n0.812906 0.488209 0.335033 O\n0.917859 0.534740 0.669071 O\n0.513705 0.327690 0.325776 O\n0.665231 0.337722 0.976417 O\n0.654274 0.325552 0.476243 O\n0.513064 0.185093 0.830051 O\n0.911320 0.380256 0.169973 O\n0.813188 0.332222 0.829501 O\n0.332222 0.080714 0.660440 O\n0.201182 0.997429 0.248409 O\n0.228473 0.002415 0.429196 O\n0.217947 0.012097 0.066641 O\n0.464756 0.087928 0.168280 O\n0.676747 0.189278 0.328948 O\n0.261353 0.921432 0.842704 O\n0.616014 0.082818 0.670616 O\n0.914850 0.254237 0.663311 O\n0.017713 0.803352 0.741745 O\n0.998518 0.773815 0.564248 O\n0.997019 0.223804 0.430912 O\n0.087478 0.746574 0.342413 O\n0.385889 0.916977 0.326357 O\n0.743495 0.085642 0.163521 O\n0.324292 0.811991 0.670753 O\n0.529790 0.899842 0.829455 O\n0.796157 0.011356 0.920662 O\n0.783402 0.014693 0.561547 O\n0.789480 0.987109 0.740876 O\n0.665061 0.920898 0.340491 O\n0.191813 0.669362 0.175816 O\n0.103632 0.629682 0.831133 O\n0.485571 0.807333 0.172468 O\n0.329804 0.652014 0.025126 O\n0.323135 0.658228 0.525324 O\n0.476752 0.666082 0.677769 O\n0.083950 0.466548 0.329169 O\n0.182694 0.511972 0.674157 O\n0.669126 0.745321 0.842199 O\n0.792416 0.804672 0.241127 O\n0.791016 0.770581 0.064011 O\n0.541466 0.623790 0.333035 O\n0.329958 0.511684 0.173374 O\n0.374443 0.480499 0.830834 O\n0.078884 0.337311 0.844336 O\n0.996921 0.219187 0.070862 O\n0.001953 0.205072 0.250506 O\n0.255482 0.339887 0.344660 O\n0.225649 0.228310 0.569361 O\n0.206592 0.211439 0.750417 O\n",
"nsites": 92,
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"P",
"O"
],
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"density": 2.572903326260693,
"density_atomic": 0.07864795664700988,
"volume": 1169.769742561999,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.4467377100001,
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"updated_at": "2021-11-28T01:36:40.287000Z",
"spacegroup": 1
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{
"id": "mp-570843",
"created_at": "2022-09-04T14:44:22.908813Z",
"structure_string": "Tm1 Ge2 Rh2\n1.0\n-2.063499 2.063499 5.145339\n2.063499 -2.063499 5.145339\n2.063499 2.063499 -5.145339\nTm Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.379464 0.379464 0.000000 Ge\n0.620536 0.620536 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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],
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"density": 9.85351053415623,
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"volume": 87.6359926574954,
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"formula_full": "Tm1 Ge2 Rh2",
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"formula_anonymous": "AB2C2",
"energy": -32.7228457,
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"updated_at": "2021-11-28T01:36:35.873000Z",
"spacegroup": 139
},
{
"id": "mp-1221134",
"created_at": "2022-09-04T14:44:22.912392Z",
"structure_string": "Na1 Ca2 Mg5 Al1 Si7 O22 F2\n1.0\n5.332839 0.000000 0.000000\n2.551589 9.649477 0.000000\n1.285733 4.801133 9.100039\nNa Ca Mg Al Si O F\n1 2 5 1 7 22 2\ndirect\n0.003813 0.495872 0.992832 Na\n0.497820 0.276053 0.448658 Ca\n0.510340 0.708181 0.561845 Ca\n0.500955 0.092583 0.821380 Mg\n0.499954 0.912106 0.177337 Mg\n0.995632 0.002315 0.998358 Mg\n0.996752 0.179189 0.649341 Mg\n0.001175 0.822078 0.355512 Mg\n0.699026 0.364524 0.831444 Al\n0.189156 0.466212 0.653959 Si\n0.196347 0.113409 0.346106 Si\n0.804316 0.542095 0.340191 Si\n0.804536 0.882190 0.658151 Si\n0.703524 0.195416 0.170483 Si\n0.297497 0.638948 0.167240 Si\n0.300169 0.805390 0.832494 Si\n0.219159 0.612832 0.494697 O\n0.208398 0.116758 0.498426 O\n0.792989 0.386717 0.491074 O\n0.791651 0.878458 0.506892 O\n0.273411 0.293957 0.655605 O\n0.276021 0.946384 0.342505 O\n0.725708 0.711080 0.339905 O\n0.723004 0.051812 0.656452 O\n0.786831 0.186355 0.828895 O\n0.780875 0.025742 0.172668 O\n0.217447 0.805540 0.168205 O\n0.227389 0.972747 0.831047 O\n0.892542 0.497015 0.717780 O\n0.897634 0.207283 0.276320 O\n0.099226 0.521696 0.263387 O\n0.098977 0.787789 0.735306 O\n0.721886 0.341707 0.009596 O\n0.284832 0.660142 0.999728 O\n0.385142 0.470554 0.763835 O\n0.405084 0.224941 0.235989 O\n0.593491 0.541954 0.230150 O\n0.596108 0.770760 0.769393 O\n0.288081 0.100166 0.001707 F\n0.713103 0.891046 0.005107 F\n",
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{
"id": "mp-1228199",
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"structure_string": "Ba4 Cr2 Mo1 W1 O12\n1.0\n4.083683 0.001668 4.076779\n0.001619 4.083206 4.076827\n-4.128170 -4.127542 8.196280\nBa Cr Mo W O\n4 2 1 1 12\ndirect\n0.877164 0.877148 0.368429 Ba\n0.122846 0.122845 0.631594 Ba\n0.372818 0.372862 0.881762 Ba\n0.627171 0.627141 0.118216 Ba\n0.251152 0.251103 0.246783 Cr\n0.748895 0.748888 0.753248 Cr\n0.999954 0.000008 0.999967 Mo\n0.499939 0.500012 0.499971 W\n0.621834 0.621831 0.618782 O\n0.378196 0.378176 0.381247 O\n0.378262 0.862079 0.381377 O\n0.621751 0.137889 0.618640 O\n0.862096 0.378238 0.381395 O\n0.137933 0.621766 0.618610 O\n0.876410 0.876432 0.869361 O\n0.123583 0.123553 0.130612 O\n0.876515 0.378572 0.868897 O\n0.123482 0.621455 0.131099 O\n0.378524 0.876559 0.868896 O\n0.621475 0.123442 0.131114 O\n",
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"spacegroup": 166
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{
"id": "mp-561834",
"created_at": "2022-09-04T14:44:22.987093Z",
"structure_string": "Cs4 C1 O4\n1.0\n2.589393 6.796697 0.000000\n-2.589393 6.796697 0.000000\n0.000000 2.327004 7.252462\nCs C O\n4 1 4\ndirect\n0.454821 0.772725 0.182285 Cs\n0.802044 0.488650 0.633904 Cs\n0.511350 0.197956 0.366096 Cs\n0.227275 0.545179 0.817715 Cs\n0.998374 0.001626 0.500000 C\n0.229628 0.911636 0.559604 O\n0.782240 0.100851 0.650038 O\n0.088364 0.770372 0.440396 O\n0.899149 0.217760 0.349962 O\n",
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"formula_full": "Cs4 C1 O4",
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{
"id": "mp-1200486",
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"structure_string": "Ba8 Sn4 Se20\n1.0\n0.000000 -9.071303 0.000000\n-8.775763 0.000000 3.731563\n-8.838288 0.000000 -9.041048\nBa Sn Se\n8 4 20\ndirect\n0.136958 0.744384 0.176367 Ba\n0.636958 0.755616 0.323633 Ba\n0.863042 0.255616 0.823633 Ba\n0.363042 0.244384 0.676367 Ba\n0.626244 0.309491 0.153918 Ba\n0.126244 0.190509 0.346082 Ba\n0.373756 0.690509 0.846082 Ba\n0.873756 0.809491 0.653918 Ba\n0.793291 0.355286 0.482314 Sn\n0.293291 0.144714 0.017686 Sn\n0.206709 0.644714 0.517686 Sn\n0.706709 0.855286 0.982314 Sn\n0.321843 0.498722 0.403965 Se\n0.821843 0.001278 0.096035 Se\n0.678157 0.501278 0.596035 Se\n0.178157 0.998722 0.903965 Se\n0.508172 0.679954 0.104199 Se\n0.008172 0.820046 0.395801 Se\n0.491828 0.320046 0.895801 Se\n0.991828 0.179954 0.604199 Se\n0.872792 0.487508 0.276262 Se\n0.372791 0.012492 0.223738 Se\n0.127209 0.512492 0.723738 Se\n0.627208 0.987508 0.776262 Se\n0.575631 0.197205 0.443117 Se\n0.075631 0.302795 0.056883 Se\n0.424369 0.802795 0.556883 Se\n0.924369 0.697205 0.943117 Se\n0.759586 0.040861 0.400250 Se\n0.259586 0.459139 0.099750 Se\n0.240414 0.959139 0.599750 Se\n0.740414 0.540861 0.900250 Se\n",
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{
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{
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"structure_string": "H6 Pt1 N4 O4\n1.0\n0.189139 0.000000 -4.996670\n-3.979380 -4.738627 0.832680\n-3.979380 4.738627 0.832680\nH Pt N O\n6 1 4 4\ndirect\n0.374777 0.188440 0.333914 H\n0.625223 0.666086 0.811560 H\n0.413167 0.991258 0.486199 H\n0.586833 0.513801 0.008742 H\n0.172642 0.141770 0.516107 H\n0.827358 0.483893 0.858230 H\n0.000000 0.835283 0.164717 Pt\n0.000000 0.049535 0.950465 N\n0.000000 0.621447 0.378553 N\n0.273502 0.067955 0.402825 N\n0.726498 0.597175 0.932045 N\n0.189288 0.215827 0.984029 O\n0.810712 0.015971 0.784173 O\n0.204669 0.641536 0.529876 O\n0.795331 0.470124 0.358464 O\n",
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{
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"structure_string": "Cs2 Ti16 O32\n1.0\n2.982806 10.383932 0.000000\n-2.982806 10.383932 0.000000\n0.000000 10.376845 10.380317\nCs Ti O\n2 16 32\ndirect\n0.656632 0.343368 0.750000 Cs\n0.343368 0.656632 0.250000 Cs\n0.883539 0.634305 0.901010 Ti\n0.379845 0.129062 0.902911 Ti\n0.620155 0.870938 0.097089 Ti\n0.116461 0.365695 0.098990 Ti\n0.467174 0.717606 0.911051 Ti\n0.717606 0.467174 0.411051 Ti\n0.964127 0.216170 0.919862 Ti\n0.216170 0.964127 0.419862 Ti\n0.035873 0.783830 0.080138 Ti\n0.783830 0.035873 0.580138 Ti\n0.532826 0.282394 0.088949 Ti\n0.282394 0.532826 0.588949 Ti\n0.634305 0.883539 0.401010 Ti\n0.129062 0.379845 0.402911 Ti\n0.870938 0.620155 0.597089 Ti\n0.365695 0.116461 0.598990 Ti\n0.691359 0.940750 0.908268 O\n0.191908 0.440140 0.907587 O\n0.438889 0.190957 0.082874 O\n0.938422 0.688819 0.084682 O\n0.061578 0.311181 0.915318 O\n0.561111 0.809043 0.917126 O\n0.808092 0.559860 0.092413 O\n0.308641 0.059250 0.091732 O\n0.272811 0.024279 0.787933 O\n0.024279 0.272811 0.287933 O\n0.774778 0.519988 0.787671 O\n0.519988 0.774778 0.287671 O\n0.899997 0.152374 0.539144 O\n0.152374 0.899997 0.039144 O\n0.402063 0.649445 0.541169 O\n0.649445 0.402063 0.041169 O\n0.350555 0.597937 0.958831 O\n0.597937 0.350555 0.458831 O\n0.100003 0.847626 0.460856 O\n0.847626 0.100003 0.960856 O\n0.480012 0.225222 0.712329 O\n0.225222 0.480012 0.212329 O\n0.727189 0.975721 0.212067 O\n0.975721 0.727189 0.712067 O\n0.940750 0.691359 0.408268 O\n0.440140 0.191908 0.407587 O\n0.190957 0.438889 0.582874 O\n0.688819 0.938422 0.584682 O\n0.311181 0.061578 0.415318 O\n0.809043 0.561111 0.417126 O\n0.559860 0.808092 0.592413 O\n0.059250 0.308641 0.591732 O\n",
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}