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{
"id": "mp-10543",
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"structure_string": "K6 Sb2 O8\n1.0\n7.476601 0.000000 0.000000\n0.000000 5.780269 0.000000\n0.000000 2.103987 6.293840\nK Sb O\n6 2 8\ndirect\n0.625396 0.250000 0.000000 K\n0.374604 0.750000 0.000000 K\n0.611316 0.750000 0.500000 K\n0.388684 0.250000 0.500000 K\n0.891203 0.750000 0.000000 K\n0.108797 0.250000 0.000000 K\n0.886651 0.250000 0.500000 Sb\n0.113349 0.750000 0.500000 Sb\n0.087258 0.005653 0.668535 O\n0.087258 0.494347 0.331465 O\n0.704335 0.428469 0.291495 O\n0.704335 0.071531 0.708505 O\n0.295665 0.571531 0.708505 O\n0.295665 0.928469 0.291495 O\n0.912742 0.994347 0.331465 O\n0.912742 0.505653 0.668535 O\n",
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{
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},
{
"id": "mp-504969",
"created_at": "2022-09-04T14:42:45.093329Z",
"structure_string": "Ni6 As4 O16\n1.0\n6.020007 -0.000032 -0.000002\n-3.010033 5.696299 0.000175\n-0.000002 0.000350 8.286978\nNi As O\n6 4 16\ndirect\n0.499833 0.999995 0.500001 Ni\n0.116230 0.732374 0.250071 Ni\n0.383837 0.267637 0.749934 Ni\n0.999827 0.000004 0.999993 Ni\n0.883924 0.267644 0.750120 Ni\n0.616296 0.732363 0.249891 Ni\n0.376420 0.753041 0.884982 As\n0.623377 0.246961 0.115017 As\n0.123459 0.247016 0.384958 As\n0.876445 0.752982 0.615039 As\n0.252644 0.505192 0.766777 O\n0.747465 0.494808 0.233222 O\n0.247518 0.494824 0.266646 O\n0.752682 0.505175 0.733351 O\n0.999448 0.998584 0.749645 O\n0.000862 0.001414 0.250350 O\n0.500837 0.001439 0.249706 O\n0.499400 0.998561 0.750293 O\n0.857833 0.241459 0.999120 O\n0.616369 0.758535 0.000883 O\n0.642024 0.758504 0.499145 O\n0.883522 0.241496 0.500859 O\n0.141994 0.758588 0.000845 O\n0.383403 0.241408 0.999152 O\n0.357956 0.241560 0.500843 O\n0.116396 0.758436 0.499157 O\n",
"nsites": 26,
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"elements": [
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"As",
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],
"chemical_system": "As-Ni-O",
"density": 5.304840529394265,
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"volume": 284.17426091503864,
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"formula_full": "Ni6 As4 O16",
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"formula_anonymous": "A2B3C8",
"energy": -172.20825014,
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"spacegroup": 64
},
{
"id": "mp-1209449",
"created_at": "2022-09-04T14:42:44.503193Z",
"structure_string": "Rb12 Lu4 Cl24\n1.0\n3.997821 13.055001 0.000000\n-3.997821 13.055001 0.000000\n0.000000 2.146358 12.702412\nRb Lu Cl\n12 4 24\ndirect\n0.304489 0.794586 0.567894 Rb\n0.695511 0.205414 0.432106 Rb\n0.205414 0.695511 0.932106 Rb\n0.794586 0.304489 0.067894 Rb\n0.467129 0.840404 0.854895 Rb\n0.532871 0.159596 0.145105 Rb\n0.159596 0.532871 0.645105 Rb\n0.840404 0.467129 0.354895 Rb\n0.651720 0.025372 0.798509 Rb\n0.348280 0.974628 0.201491 Rb\n0.974628 0.348280 0.701491 Rb\n0.025372 0.651720 0.298509 Rb\n0.783813 0.216187 0.750000 Lu\n0.216187 0.783813 0.250000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.619071 0.728681 0.580658 Cl\n0.380929 0.271318 0.419342 Cl\n0.271319 0.380929 0.919342 Cl\n0.728681 0.619071 0.080658 Cl\n0.499298 0.386409 0.681625 Cl\n0.500702 0.613591 0.318375 Cl\n0.613591 0.500702 0.818375 Cl\n0.386409 0.499298 0.181625 Cl\n0.776484 0.867980 0.535195 Cl\n0.223516 0.132020 0.464805 Cl\n0.132020 0.223516 0.964805 Cl\n0.867980 0.776484 0.035195 Cl\n0.919288 0.966096 0.194421 Cl\n0.080712 0.033904 0.805579 Cl\n0.033904 0.080712 0.305579 Cl\n0.966096 0.919288 0.694421 Cl\n0.717227 0.168087 0.932543 Cl\n0.282773 0.831913 0.067457 Cl\n0.831913 0.282773 0.567457 Cl\n0.168087 0.717227 0.432543 Cl\n0.363356 0.137798 0.683551 Cl\n0.636644 0.862202 0.316449 Cl\n0.862202 0.636644 0.816449 Cl\n0.137798 0.363356 0.183551 Cl\n",
"nsites": 40,
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"elements": [
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"Lu",
"Cl"
],
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"density": 3.2265479344256223,
"density_atomic": 0.030167793484113657,
"volume": 1325.917323753359,
"volume_molar": 19.962151899413044,
"formula_full": "Rb12 Lu4 Cl24",
"formula_reduced": "Rb3LuCl6",
"formula_anonymous": "AB3C6",
"energy": -174.4255218,
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"updated_at": "2021-11-28T01:35:56.414000Z",
"spacegroup": 15
},
{
"id": "mp-768747",
"created_at": "2022-09-04T14:42:39.780818Z",
"structure_string": "Li14 Bi2 B4 O16\n1.0\n3.200842 7.376231 0.000000\n-3.200842 7.376231 0.000000\n0.000000 0.128962 7.537475\nLi Bi B O\n14 2 4 16\ndirect\n0.186773 0.674441 0.369304 Li\n0.674441 0.186773 0.369304 Li\n0.924556 0.924556 0.723281 Li\n0.357025 0.357025 0.150305 Li\n0.068308 0.569204 0.874129 Li\n0.569204 0.068308 0.874129 Li\n0.430796 0.931692 0.125871 Li\n0.931692 0.430796 0.125871 Li\n0.642975 0.642975 0.849695 Li\n0.075444 0.075444 0.276719 Li\n0.813227 0.325559 0.630696 Li\n0.325559 0.813227 0.630696 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.734916 0.734916 0.435719 Bi\n0.265084 0.265084 0.564281 Bi\n0.427353 0.427353 0.734521 B\n0.862436 0.862436 0.154894 B\n0.137564 0.137564 0.845106 B\n0.572647 0.572647 0.265479 B\n0.476138 0.476138 0.259691 O\n0.949776 0.949776 0.243730 O\n0.191820 0.581817 0.627810 O\n0.581817 0.191820 0.627810 O\n0.382058 0.382058 0.908090 O\n0.867714 0.867714 0.964237 O\n0.000080 0.610695 0.227512 O\n0.610695 0.000080 0.227512 O\n0.389305 0.999920 0.772488 O\n0.999920 0.389305 0.772488 O\n0.132286 0.132286 0.035763 O\n0.617942 0.617942 0.091910 O\n0.418183 0.808180 0.372190 O\n0.808180 0.418183 0.372190 O\n0.050224 0.050224 0.756270 O\n0.523862 0.523862 0.740309 O\n",
"nsites": 36,
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"elements": [
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"B",
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],
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"volume": 355.92183053901834,
"volume_molar": 5.95392045295232,
"formula_full": "Li14 Bi2 B4 O16",
"formula_reduced": "Li7Bi(BO4)2",
"formula_anonymous": "AB2C7D8",
"energy": -223.85461669,
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"spacegroup": 12
},
{
"id": "mp-1234812",
"created_at": "2022-09-04T14:42:41.718566Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.440719 -0.037429 -5.452620\n5.470340 -5.480151 -0.063142\n-5.383620 -5.395103 -0.094053\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.838105 0.460196 0.385485 Rb\n0.427053 0.909424 0.529714 Rb\n0.063918 0.323825 0.752205 Ca\n0.476452 0.463082 0.978990 Nb\n0.481504 0.964423 0.020130 Nb\n0.988367 0.983221 0.502010 Te\n0.940674 0.888624 0.054183 Te\n0.806917 0.845658 0.371458 O\n0.578311 0.277098 0.909469 O\n0.196690 0.850101 0.965277 O\n0.181089 0.260373 0.290379 O\n0.298763 0.400572 0.866391 O\n0.217865 0.914574 0.316058 O\n0.157249 0.098602 0.631771 O\n0.401509 0.690800 0.082136 O\n0.723670 0.091532 0.072444 O\n0.795752 0.703488 0.704765 O\n0.700478 0.606807 0.122127 O\n0.752420 0.053313 0.685752 O\n",
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"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
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{
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"created_at": "2022-09-04T14:42:38.183491Z",
"structure_string": "Ag1 Cl1 O4\n1.0\n0.000000 3.671931 3.671931\n3.671931 0.000000 3.671931\n3.671931 3.671931 0.000000\nAg Cl O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Cl\n0.115272 0.115272 0.654185 O\n0.115272 0.115272 0.115272 O\n0.115272 0.654185 0.115272 O\n0.654185 0.115272 0.115272 O\n",
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{
"id": "mp-1216798",
"created_at": "2022-09-04T14:42:37.787121Z",
"structure_string": "Ti4 Nb4 Fe4 O24\n1.0\n4.721786 -0.000008 -0.000002\n-0.000008 4.721785 -0.000001\n-0.000006 -0.000002 18.216068\nTi Nb Fe O\n4 4 4 24\ndirect\n0.500002 0.500001 0.249874 Ti\n0.500000 0.500000 0.749865 Ti\n0.999999 0.999999 0.499845 Ti\n0.000003 0.000000 0.999859 Ti\n0.500000 0.500001 0.417126 Nb\n0.499997 0.499998 0.917113 Nb\n0.000001 0.000002 0.167100 Nb\n0.000002 0.000000 0.667101 Nb\n0.499994 0.499990 0.584125 Fe\n0.999976 0.999986 0.834096 Fe\n0.500000 0.500006 0.084120 Fe\n0.000002 0.000003 0.334067 Fe\n0.193055 0.806946 0.082052 O\n0.193052 0.806951 0.582048 O\n0.806948 0.193055 0.082052 O\n0.806951 0.193051 0.582048 O\n0.306942 0.306943 0.332058 O\n0.306948 0.306949 0.832063 O\n0.693060 0.693057 0.332058 O\n0.693053 0.693053 0.832063 O\n0.200675 0.799328 0.248523 O\n0.200679 0.799323 0.748525 O\n0.799327 0.200674 0.248523 O\n0.799322 0.200678 0.748525 O\n0.299360 0.299360 0.998543 O\n0.299361 0.299360 0.498536 O\n0.700644 0.700643 0.998543 O\n0.700640 0.700640 0.498536 O\n0.195370 0.804632 0.418861 O\n0.195372 0.804630 0.918869 O\n0.804632 0.195369 0.418861 O\n0.804630 0.195372 0.918869 O\n0.304605 0.304606 0.168886 O\n0.304604 0.304605 0.668886 O\n0.695397 0.695395 0.168886 O\n0.695396 0.695395 0.668886 O\n",
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"formula_full": "Ti4 Nb4 Fe4 O24",
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{
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"created_at": "2022-09-04T14:42:42.568447Z",
"structure_string": "Li4 Sb4 P16 O48\n1.0\n9.285424 0.000000 0.000000\n0.000000 10.084067 0.000000\n0.000000 7.022558 10.253382\nLi Sb P O\n4 4 16 48\ndirect\n0.319432 0.758712 0.518013 Li\n0.819432 0.241288 0.981987 Li\n0.180568 0.758712 0.018013 Li\n0.680568 0.241288 0.481987 Li\n0.092875 0.198850 0.253757 Sb\n0.407125 0.198850 0.753757 Sb\n0.592875 0.801150 0.246243 Sb\n0.907125 0.801150 0.746243 Sb\n0.682839 0.770868 0.549671 P\n0.623836 0.290981 0.200893 P\n0.505826 0.493690 0.738729 P\n0.005826 0.506310 0.761271 P\n0.383184 0.109326 0.160700 P\n0.883184 0.890674 0.339300 P\n0.182839 0.229132 0.950329 P\n0.876164 0.290981 0.700893 P\n0.123836 0.709019 0.299107 P\n0.817161 0.770868 0.049671 P\n0.116816 0.109326 0.660700 P\n0.616816 0.890674 0.839300 P\n0.994174 0.493690 0.238729 P\n0.494174 0.506310 0.261271 P\n0.376164 0.709019 0.799107 P\n0.317161 0.229132 0.450329 P\n0.760321 0.860188 0.600681 O\n0.322638 0.792360 0.663555 O\n0.463125 0.544724 0.834023 O\n0.658494 0.588177 0.673175 O\n0.037364 0.687659 0.671516 O\n0.711824 0.331114 0.086194 O\n0.474932 0.197512 0.205651 O\n0.900370 0.467700 0.866144 O\n0.400370 0.532300 0.633856 O\n0.309892 0.255221 0.027193 O\n0.537364 0.312341 0.828484 O\n0.977857 0.988358 0.372593 O\n0.158494 0.411823 0.826825 O\n0.552536 0.844258 0.467916 O\n0.963125 0.455276 0.665977 O\n0.764384 0.980849 0.241723 O\n0.264384 0.019151 0.258277 O\n0.052536 0.155742 0.032084 O\n0.477857 0.011642 0.127407 O\n0.809892 0.744779 0.472807 O\n0.822638 0.207640 0.836445 O\n0.260321 0.139812 0.899319 O\n0.788176 0.331114 0.586194 O\n0.974932 0.802488 0.294349 O\n0.025068 0.197512 0.705651 O\n0.211824 0.668886 0.413806 O\n0.739679 0.860188 0.100681 O\n0.177362 0.792360 0.163555 O\n0.190108 0.255221 0.527193 O\n0.522143 0.988358 0.872593 O\n0.947464 0.844258 0.967916 O\n0.735616 0.980849 0.741723 O\n0.235616 0.019151 0.758277 O\n0.036875 0.544724 0.334023 O\n0.447464 0.155742 0.532084 O\n0.841506 0.588177 0.173175 O\n0.022143 0.011642 0.627407 O\n0.462636 0.687659 0.171516 O\n0.690108 0.744779 0.972807 O\n0.599630 0.467700 0.366144 O\n0.099630 0.532300 0.133856 O\n0.525068 0.802488 0.794349 O\n0.288176 0.668886 0.913806 O\n0.962636 0.312341 0.328484 O\n0.341506 0.411823 0.326825 O\n0.536875 0.455276 0.165977 O\n0.677362 0.207640 0.336445 O\n0.239679 0.139812 0.399319 O\n",
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"elements": [
"Li",
"Sb",
"P",
"O"
],
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"density": 3.0758351349750663,
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"formula_full": "Li4 Sb4 P16 O48",
"formula_reduced": "LiSb(PO3)4",
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"energy": -523.98140571,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:51.979000Z",
"spacegroup": 14
},
{
"id": "mp-1245258",
"created_at": "2022-09-04T14:42:44.698760Z",
"structure_string": "Ga50 N50\n1.0\n12.018042 0.183399 0.069219\n0.189924 10.943930 -0.050337\n0.053464 -0.061203 11.379915\nGa N\n50 50\ndirect\n0.739377 0.754849 0.546001 Ga\n0.347288 0.335104 0.275411 Ga\n0.926158 0.332744 0.776234 Ga\n0.671300 0.626714 0.326921 Ga\n0.517137 0.288055 0.097383 Ga\n0.570608 0.751970 0.725112 Ga\n0.622121 0.992584 0.923509 Ga\n0.075289 0.584598 0.559825 Ga\n0.752655 0.231735 0.181524 Ga\n0.988821 0.536598 0.980761 Ga\n0.828320 0.759811 0.936454 Ga\n0.083647 0.841997 0.039980 Ga\n0.621614 0.524189 0.581477 Ga\n0.722689 0.278401 0.910270 Ga\n0.081188 0.412074 0.413177 Ga\n0.407780 0.654014 0.876917 Ga\n0.743920 0.083781 0.347108 Ga\n0.723648 0.508458 0.051257 Ga\n0.917026 0.595240 0.199067 Ga\n0.900258 0.058045 0.874101 Ga\n0.975791 0.025370 0.322761 Ga\n0.448427 0.557852 0.094813 Ga\n0.896361 0.362063 0.263811 Ga\n0.367359 0.743572 0.223948 Ga\n0.424196 0.572648 0.646520 Ga\n0.458712 0.156805 0.362794 Ga\n0.217520 0.068563 0.253559 Ga\n0.269053 0.545630 0.394179 Ga\n0.950110 0.785651 0.602423 Ga\n0.699630 0.130651 0.675056 Ga\n0.128585 0.377329 0.191437 Ga\n0.485019 0.726319 0.439168 Ga\n0.272938 0.863803 0.799079 Ga\n0.189006 0.638592 0.844995 Ga\n0.515189 0.935114 0.260540 Ga\n0.133783 0.091589 0.931572 Ga\n0.563330 0.000647 0.551685 Ga\n0.623391 0.777400 0.134167 Ga\n0.246834 0.788213 0.580521 Ga\n0.103278 0.781104 0.334991 Ga\n0.827471 0.933044 0.107951 Ga\n0.826287 0.794934 0.343198 Ga\n0.170208 0.147294 0.472027 Ga\n0.142771 0.331195 0.695336 Ga\n0.355462 0.892770 0.040835 Ga\n0.206658 0.577104 0.130772 Ga\n0.925784 0.229787 0.552296 Ga\n0.330305 0.936019 0.453813 Ga\n0.872978 0.540135 0.462729 Ga\n0.815897 0.584079 0.790270 Ga\n0.615640 0.349000 0.340675 N\n0.082636 0.555135 0.740776 N\n0.720634 0.367435 0.581188 N\n0.082219 0.283506 0.531006 N\n0.098037 0.761750 0.516966 N\n0.112477 0.658429 0.004234 N\n0.991102 0.439048 0.126462 N\n0.702325 0.642761 0.681171 N\n0.403264 0.096016 0.527540 N\n0.533047 0.407585 0.868219 N\n0.807501 0.518734 0.304006 N\n0.601023 0.607004 0.105940 N\n0.351088 0.093175 0.794378 N\n0.706868 0.869743 0.019539 N\n0.421811 0.850767 0.882862 N\n0.442868 0.111013 0.789772 N\n0.526485 0.089596 0.039115 N\n0.807966 0.974444 0.652178 N\n0.224183 0.239179 0.215338 N\n0.849148 0.616125 0.044551 N\n0.263349 0.371872 0.936015 N\n0.301295 0.282747 0.966458 N\n0.373631 0.350142 0.570768 N\n0.964425 0.719980 0.294744 N\n0.087389 0.989352 0.708971 N\n0.226928 0.678146 0.278326 N\n0.576271 0.819640 0.562890 N\n0.591022 0.040656 0.380537 N\n0.077807 0.045488 0.626390 N\n0.005837 0.161829 0.102823 N\n0.873421 0.942680 0.725098 N\n0.934380 0.894763 0.987282 N\n0.306886 0.121325 0.569034 N\n0.883761 0.118700 0.431610 N\n0.363137 0.010715 0.306763 N\n0.101607 0.943005 0.240138 N\n0.489360 0.378106 0.785648 N\n0.915781 0.162450 0.066516 N\n0.988076 0.512884 0.799068 N\n0.721948 0.114069 0.853987 N\n0.835765 0.954087 0.269331 N\n0.566731 0.437286 0.324502 N\n0.813489 0.378536 0.537773 N\n0.207976 0.923429 0.959726 N\n0.680981 0.335191 0.064949 N\n0.345277 0.646589 0.518725 N\n0.527013 0.878421 0.839262 N\n0.472789 0.015022 0.100676 N\n0.459349 0.315634 0.541803 N\n0.792247 0.411451 0.844279 N\n",
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"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.64612086109844,
"density_atomic": 0.06683314002839222,
"volume": 1496.2636793291135,
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"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
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"spacegroup": 1
},
{
"id": "mp-1234118",
"created_at": "2022-09-04T14:42:28.090582Z",
"structure_string": "Tb4 Mg1 P4 O16\n1.0\n0.226475 0.262586 6.586084\n7.639402 -0.225592 -1.375276\n-0.138558 6.645610 0.281599\nTb Mg P O\n4 1 4 16\ndirect\n0.495310 0.319875 0.689209 Tb\n0.845534 0.666727 0.858717 Tb\n0.608635 0.888457 0.372826 Tb\n0.089492 0.307982 0.130605 Tb\n0.203416 0.987093 0.626057 Mg\n0.927691 0.223867 0.634087 P\n0.381241 0.699181 0.852005 P\n0.055414 0.744612 0.334678 P\n0.606783 0.297132 0.168923 P\n0.073133 0.196070 0.443809 O\n0.538739 0.751603 0.016267 O\n0.942407 0.790463 0.545831 O\n0.424924 0.239068 0.032941 O\n0.048686 0.173394 0.811106 O\n0.518692 0.708545 0.648318 O\n0.907848 0.794230 0.182058 O\n0.523542 0.385956 0.362878 O\n0.723016 0.098470 0.626773 O\n0.270690 0.508040 0.874904 O\n0.263039 0.866958 0.336552 O\n0.778677 0.423410 0.053580 O\n0.863917 0.408152 0.660360 O\n0.206439 0.812805 0.850825 O\n0.094120 0.556564 0.303596 O\n0.723197 0.141343 0.203463 O\n",
"nsites": 25,
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"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Tb",
"density": 5.143817505142773,
"density_atomic": 0.0744711893116666,
"volume": 335.7002920333853,
"volume_molar": 8.086537647192612,
"formula_full": "Tb4 Mg1 P4 O16",
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"energy": -200.45731926,
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},
{
"id": "mp-752968",
"created_at": "2022-09-04T14:42:42.420571Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n0.000500 5.229586 0.000437\n-2.264005 0.000342 7.600897\n8.472335 0.000802 0.297241\nLi Ni P O\n4 4 4 16\ndirect\n0.339340 0.873950 0.208617 Li\n0.660594 0.873906 0.708747 Li\n0.823324 0.355858 0.383118 Li\n0.176826 0.355923 0.883191 Li\n0.167512 0.953569 0.552231 Ni\n0.322983 0.489631 0.266842 Ni\n0.832332 0.953724 0.052298 Ni\n0.677278 0.489316 0.766634 Ni\n0.677622 0.253442 0.011629 P\n0.322362 0.253288 0.511571 P\n0.822165 0.741148 0.335274 P\n0.177782 0.741033 0.835231 P\n0.192894 0.876975 0.003381 O\n0.806810 0.877049 0.503422 O\n0.400991 0.320645 0.058120 O\n0.598970 0.320470 0.557971 O\n0.706962 0.815187 0.198410 O\n0.293065 0.815132 0.698408 O\n0.117960 0.708068 0.305420 O\n0.882068 0.707840 0.805287 O\n0.817805 0.216529 0.161834 O\n0.182121 0.216467 0.661847 O\n0.677165 0.573117 0.341020 O\n0.323048 0.573104 0.841038 O\n0.180872 0.389665 0.440006 O\n0.819190 0.389846 0.940089 O\n0.319917 0.071265 0.387970 O\n0.680044 0.071449 0.887995 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1348740285668146,
"density_atomic": 0.08228258255139798,
"volume": 340.2907289949212,
"volume_molar": 7.318852390465818,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.78555198,
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"updated_at": "2021-11-28T01:35:48.135000Z",
"spacegroup": 7
}
]
}