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{
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{
"id": "mp-1221745",
"created_at": "2022-09-04T14:42:24.439567Z",
"structure_string": "Pr2 Te1 Mo6 O46\n1.0\n8.936407 0.000000 0.000000\n3.233822 9.294278 0.000000\n1.235124 2.513817 11.666404\nPr Te Mo O\n2 1 6 46\ndirect\n0.752567 0.247530 0.666585 Pr\n0.247433 0.752470 0.333415 Pr\n0.500000 0.000000 0.500000 Te\n0.594563 0.092083 0.208863 Mo\n0.405437 0.907917 0.791137 Mo\n0.742614 0.669511 0.672635 Mo\n0.257386 0.330489 0.327365 Mo\n0.798015 0.773604 0.383195 Mo\n0.201985 0.226396 0.616805 Mo\n0.875669 0.199455 0.372883 O\n0.124331 0.800545 0.627117 O\n0.481415 0.105987 0.096476 O\n0.518585 0.894013 0.903524 O\n0.325649 0.977590 0.600721 O\n0.674351 0.022410 0.399279 O\n0.751159 0.486197 0.664580 O\n0.248841 0.513803 0.335420 O\n0.719341 0.040057 0.651767 O\n0.280659 0.959943 0.348233 O\n0.824737 0.207228 0.924908 O\n0.175263 0.792772 0.075092 O\n0.867946 0.727506 0.545031 O\n0.132054 0.272494 0.454969 O\n0.981913 0.812572 0.331263 O\n0.018087 0.187428 0.668737 O\n0.420194 0.441771 0.816945 O\n0.579806 0.558229 0.183055 O\n0.859641 0.649212 0.783662 O\n0.140359 0.350788 0.216338 O\n0.498466 0.447420 0.539617 O\n0.501534 0.552580 0.460383 O\n0.797128 0.282019 0.435252 O\n0.202872 0.717981 0.564748 O\n0.525718 0.307680 0.814809 O\n0.474282 0.692320 0.185191 O\n0.760417 0.137710 0.149137 O\n0.239583 0.862290 0.850863 O\n0.634996 0.943124 0.648616 O\n0.365004 0.056876 0.351384 O\n0.672163 0.873802 0.252206 O\n0.327837 0.126198 0.747794 O\n0.418739 0.206938 0.507403 O\n0.581261 0.793062 0.492597 O\n0.824269 0.596479 0.370715 O\n0.175731 0.403521 0.629285 O\n0.831577 0.095490 0.890948 O\n0.168423 0.904510 0.109052 O\n0.467055 0.269434 0.263568 O\n0.532945 0.730566 0.736432 O\n0.652330 0.544000 0.088275 O\n0.347670 0.456000 0.911725 O\n0.848125 0.772352 0.012637 O\n0.151875 0.227648 0.987363 O\n0.877065 0.645105 0.064962 O\n0.122935 0.354895 0.935038 O\n",
"nsites": 55,
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"elements": [
"Pr",
"Te",
"Mo",
"O"
],
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"density": 2.9493162765841805,
"density_atomic": 0.05676061328482862,
"volume": 968.981778332913,
"volume_molar": 10.60971756908349,
"formula_full": "Pr2 Te1 Mo6 O46",
"formula_reduced": "Pr2Te(Mo3O23)2",
"formula_anonymous": "AB2C6D46",
"energy": -351.6879662,
"energy_per_atom": -6.394326658181818,
"energy_above_hull": null,
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"energy_uncorrected": -332.4759662,
"band_gap": 0.1139,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.544000Z",
"spacegroup": 2
},
{
"id": "mp-1078535",
"created_at": "2022-09-04T14:42:24.442501Z",
"structure_string": "Na2 Tc1 F6\n1.0\n2.810080 -4.867202 0.000000\n2.810080 4.867202 0.000000\n0.000000 0.000000 4.372676\nNa Tc F\n2 1 6\ndirect\n0.333333 0.666667 0.686861 Na\n0.666667 0.333333 0.313139 Na\n0.000000 0.000000 0.000000 Tc\n0.341200 0.170600 0.758637 F\n0.829400 0.658800 0.758637 F\n0.829400 0.170600 0.758637 F\n0.658800 0.829400 0.241363 F\n0.170600 0.341200 0.241363 F\n0.170600 0.829400 0.241363 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"Tc",
"F"
],
"chemical_system": "F-Na-Tc",
"density": 3.581317960296799,
"density_atomic": 0.07524318316812413,
"volume": 119.61216446532185,
"volume_molar": 8.003569900204871,
"formula_full": "Na2 Tc1 F6",
"formula_reduced": "Na2TcF6",
"formula_anonymous": "AB2C6",
"energy": -48.76675143,
"energy_per_atom": -5.418527936666667,
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"band_gap": 1.5541,
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"updated_at": "2021-11-28T01:35:50.187000Z",
"spacegroup": 164
},
{
"id": "mp-1223725",
"created_at": "2022-09-04T14:42:24.455846Z",
"structure_string": "K1 Ca2 P4 O18\n1.0\n-5.642958 0.000000 0.000000\n2.548438 5.595900 0.000000\n-1.101875 -2.430542 -12.591834\nK Ca P O\n1 2 4 18\ndirect\n0.500975 0.964366 0.530611 K\n0.002509 0.293642 0.096883 Ca\n0.993709 0.705124 0.903394 Ca\n0.503398 0.209024 0.899884 P\n0.495437 0.791004 0.099749 P\n0.148289 0.382245 0.645716 P\n0.856326 0.621404 0.355745 P\n0.247013 0.146592 0.962799 O\n0.751739 0.851238 0.036789 O\n0.125830 0.118717 0.607359 O\n0.863667 0.880171 0.392844 O\n0.105786 0.441202 0.766101 O\n0.895590 0.560098 0.235649 O\n0.159141 0.152525 0.251514 O\n0.843562 0.850145 0.747259 O\n0.744689 0.313024 0.971090 O\n0.253828 0.684702 0.028480 O\n0.543785 0.397795 0.828739 O\n0.455664 0.604072 0.171735 O\n0.418831 0.547613 0.609887 O\n0.585544 0.453479 0.391967 O\n0.473441 0.971225 0.818508 O\n0.525913 0.032593 0.178070 O\n0.925415 0.416609 0.598597 O\n0.076857 0.597671 0.408153 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"K",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-K-O-P",
"density": 2.218151304717012,
"density_atomic": 0.06287445826940687,
"volume": 397.61773998718286,
"volume_molar": 9.578039995503582,
"formula_full": "K1 Ca2 P4 O18",
"formula_reduced": "KCa2(P2O9)2",
"formula_anonymous": "AB2C4D18",
"energy": -164.49785592,
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"band_gap": 0.0094,
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"total_magnetization": 10.9932697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.926000Z",
"spacegroup": 1
},
{
"id": "mp-1247691",
"created_at": "2022-09-04T14:42:24.583848Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
"nsites": 144,
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"elements": [
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"Ca",
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],
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"density": 3.768090725100312,
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"volume": 1962.8373120771812,
"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1144.26745219,
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"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
},
{
"id": "mp-1202125",
"created_at": "2022-09-04T14:42:24.454465Z",
"structure_string": "Ca2 Al4 Si6 O26\n1.0\n9.295404 3.345829 0.000000\n-9.295404 3.345829 0.000000\n0.000000 2.790815 9.244662\nCa Al Si O\n2 4 6 26\ndirect\n0.205653 0.021984 0.439589 Ca\n0.021984 0.205653 0.939589 Ca\n0.188863 0.627827 0.411026 Al\n0.627827 0.188863 0.911026 Al\n0.376330 0.315003 0.058629 Al\n0.315003 0.376330 0.558629 Al\n0.645744 0.884692 0.484093 Si\n0.884692 0.645744 0.984093 Si\n0.126074 0.303226 0.288946 Si\n0.303226 0.126074 0.788946 Si\n0.221507 0.890633 0.170908 Si\n0.890633 0.221507 0.670908 Si\n0.416825 0.966345 0.064883 O\n0.966345 0.416825 0.564883 O\n0.168512 0.784350 0.341119 O\n0.784350 0.168512 0.841119 O\n0.290138 0.103705 0.185776 O\n0.103705 0.290138 0.685776 O\n0.661805 0.567324 0.025244 O\n0.567324 0.661805 0.525244 O\n0.206146 0.319724 0.122863 O\n0.319724 0.206146 0.622863 O\n0.239915 0.291827 0.397120 O\n0.291827 0.239915 0.897120 O\n0.858587 0.059925 0.340449 O\n0.059925 0.858587 0.840449 O\n0.179638 0.502650 0.289241 O\n0.502650 0.179638 0.789241 O\n0.992643 0.719391 0.121048 O\n0.719391 0.992643 0.621048 O\n0.439069 0.807516 0.456850 O\n0.807516 0.439069 0.956850 O\n0.662347 0.258455 0.327953 O\n0.258455 0.662347 0.827953 O\n0.705774 0.815695 0.056210 O\n0.815695 0.705774 0.556210 O\n0.743836 0.240320 0.240052 O\n0.240320 0.743836 0.740052 O\n",
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"formula_full": "Ca2 Al4 Si6 O26",
"formula_reduced": "CaAl2Si3O13",
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"energy": -272.11383947,
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{
"id": "mp-1190301",
"created_at": "2022-09-04T14:42:24.486405Z",
"structure_string": "Ba4 Cl8 O8\n1.0\n9.796559 0.000000 0.000000\n0.000000 6.413471 0.000000\n0.000000 6.245190 7.325334\nBa Cl O\n4 8 8\ndirect\n0.769923 0.784709 0.535199 Ba\n0.269923 0.215291 0.964801 Ba\n0.230077 0.215291 0.464801 Ba\n0.730077 0.784709 0.035199 Ba\n0.417749 0.827479 0.395826 Cl\n0.917749 0.172521 0.104174 Cl\n0.582251 0.172521 0.604174 Cl\n0.082251 0.827479 0.895826 Cl\n0.093899 0.652699 0.579368 Cl\n0.593899 0.347301 0.920632 Cl\n0.906101 0.347301 0.420632 Cl\n0.406101 0.652699 0.079368 Cl\n0.809832 0.252454 0.687486 O\n0.309832 0.747546 0.812514 O\n0.190168 0.747546 0.312514 O\n0.690168 0.252454 0.187486 O\n0.124730 0.329532 0.149766 O\n0.624730 0.670468 0.350234 O\n0.875270 0.670468 0.850234 O\n0.375270 0.329532 0.649766 O\n",
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"volume": 460.25034731638044,
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"formula_full": "Ba4 Cl8 O8",
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},
{
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{
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{
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"structure_string": "Cs2 Cu2 Cl6\n1.0\n3.655655 -6.331781 0.000000\n3.655655 6.331781 0.000000\n0.000000 0.000000 6.030537\nCs Cu Cl\n2 2 6\ndirect\n0.666667 0.333333 0.255197 Cs\n0.333333 0.666667 0.755197 Cs\n0.000000 0.000000 0.023755 Cu\n0.000000 0.000000 0.523755 Cu\n0.846781 0.153219 0.775349 Cl\n0.153219 0.306438 0.275349 Cl\n0.693562 0.846781 0.275349 Cl\n0.153219 0.846781 0.275349 Cl\n0.846781 0.693562 0.775349 Cl\n0.306438 0.153219 0.775349 Cl\n",
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"formula_full": "Cs2 Cu2 Cl6",
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{
"id": "mp-1079069",
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"structure_string": "La2 Mn2 Se2 O3\n1.0\n4.165770 0.000017 0.000133\n0.000017 4.165751 0.000153\n2.083193 2.083228 9.593459\nLa Mn Se O\n2 2 2 3\ndirect\n0.687832 0.687825 0.624324 La\n0.312167 0.312163 0.375680 La\n0.499998 0.000009 0.999995 Mn\n0.000005 0.500019 0.999995 Mn\n0.100456 0.100452 0.798607 Se\n0.899543 0.899549 0.201393 Se\n0.499999 0.499994 0.000002 O\n0.249995 0.750000 0.500001 O\n0.750005 0.249988 0.500002 O\n",
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{
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}