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{
"id": "mp-1245409",
"created_at": "2022-09-04T14:47:15.245201Z",
"structure_string": "Sr40 Zn8 N32\n1.0\n11.103159 0.000000 0.184520\n0.000000 15.163910 0.000000\n-2.555283 0.000000 11.146095\nSr Zn N\n40 8 32\ndirect\n0.511128 0.750000 0.768655 Sr\n0.488872 0.250000 0.231345 Sr\n0.556278 0.750000 0.287170 Sr\n0.443722 0.250000 0.712830 Sr\n0.169968 0.628582 0.770626 Sr\n0.830032 0.128582 0.229374 Sr\n0.830032 0.371418 0.229374 Sr\n0.169968 0.871418 0.770626 Sr\n0.719781 0.368440 0.604580 Sr\n0.280219 0.868440 0.395420 Sr\n0.280219 0.631560 0.395420 Sr\n0.719781 0.131560 0.604580 Sr\n0.944914 0.250000 0.846618 Sr\n0.055086 0.750000 0.153382 Sr\n0.225075 0.494306 0.053974 Sr\n0.774925 0.994306 0.946026 Sr\n0.774925 0.505694 0.946026 Sr\n0.225075 0.005694 0.053974 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.498173 0.383380 0.983063 Sr\n0.501827 0.883380 0.016937 Sr\n0.501827 0.616620 0.016937 Sr\n0.498173 0.116620 0.983063 Sr\n0.224958 0.385759 0.769010 Sr\n0.775042 0.885759 0.230990 Sr\n0.775042 0.614241 0.230990 Sr\n0.224958 0.114241 0.769010 Sr\n0.791548 0.631852 0.655881 Sr\n0.208452 0.131852 0.344119 Sr\n0.208452 0.368148 0.344119 Sr\n0.791548 0.868148 0.655881 Sr\n0.784804 0.750000 0.960991 Sr\n0.215196 0.250000 0.039009 Sr\n0.511319 0.486210 0.279264 Sr\n0.488681 0.986210 0.720736 Sr\n0.488681 0.513790 0.720736 Sr\n0.511319 0.013790 0.279264 Sr\n0.031537 0.250000 0.515034 Sr\n0.968463 0.750000 0.484966 Sr\n0.976475 0.458713 0.786805 Zn\n0.023525 0.958713 0.213195 Zn\n0.023525 0.541287 0.213195 Zn\n0.976475 0.041287 0.786805 Zn\n0.559857 0.750000 0.529104 Zn\n0.440143 0.250000 0.470896 Zn\n0.674154 0.250000 0.857462 Zn\n0.325846 0.750000 0.142538 Zn\n0.866119 0.250000 0.633171 N\n0.133881 0.750000 0.366829 N\n0.011816 0.750000 0.700603 N\n0.988184 0.250000 0.299397 N\n0.348522 0.374406 0.186161 N\n0.651478 0.874406 0.813839 N\n0.651478 0.625594 0.813839 N\n0.348522 0.125594 0.186161 N\n0.354868 0.508830 0.877642 N\n0.645132 0.008830 0.122358 N\n0.645132 0.491170 0.122358 N\n0.354868 0.991170 0.877642 N\n0.765339 0.517934 0.477846 N\n0.234661 0.017934 0.522154 N\n0.234661 0.482066 0.522154 N\n0.765339 0.982066 0.477846 N\n0.622779 0.368578 0.802551 N\n0.377221 0.868578 0.197449 N\n0.377221 0.631422 0.197449 N\n0.622779 0.131422 0.802551 N\n0.925482 0.611543 0.094994 N\n0.074518 0.111543 0.905006 N\n0.074518 0.388457 0.905006 N\n0.925482 0.888457 0.094994 N\n0.659341 0.750000 0.121908 N\n0.340659 0.250000 0.878092 N\n0.771824 0.461797 0.398395 N\n0.228176 0.961797 0.601605 N\n0.228176 0.538203 0.601605 N\n0.771824 0.038203 0.398395 N\n0.718711 0.750000 0.488222 N\n0.281289 0.250000 0.511778 N\n",
"nsites": 80,
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"elements": [
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],
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"volume": 1883.7877589427058,
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"formula_full": "Sr40 Zn8 N32",
"formula_reduced": "Sr5ZnN4",
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"energy": -382.37878907,
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"spacegroup": 11
},
{
"id": "mp-29474",
"created_at": "2022-09-04T14:47:15.252566Z",
"structure_string": "Na2 Ti3 Cl8\n1.0\n7.038632 -3.648341 0.000000\n7.038632 3.648341 0.000000\n5.147584 0.000000 6.029520\nNa Ti Cl\n2 3 8\ndirect\n0.158660 0.158660 0.158660 Na\n0.841340 0.841340 0.841340 Na\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.405114 0.405114 0.405114 Cl\n0.594886 0.594886 0.594886 Cl\n0.578694 0.100847 0.100847 Cl\n0.100847 0.100847 0.578694 Cl\n0.100847 0.578694 0.100847 Cl\n0.899153 0.421306 0.899153 Cl\n0.421306 0.899153 0.899153 Cl\n0.899153 0.899153 0.421306 Cl\n",
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"elements": [
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"volume": 309.66806414019356,
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"formula_full": "Na2 Ti3 Cl8",
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"formula_anonymous": "A2B3C8",
"energy": -65.52897119000001,
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"spacegroup": 166
},
{
"id": "mp-1044495",
"created_at": "2022-09-04T14:47:15.259594Z",
"structure_string": "Pr2 Zn2 Sb4 O12\n1.0\n5.681830 0.000000 0.000000\n0.000000 6.372270 0.000000\n0.000000 0.000000 8.197356\nPr Zn Sb O\n2 2 4 12\ndirect\n0.031399 0.658235 0.000000 Pr\n0.531399 0.341765 0.500000 Pr\n0.518311 0.344493 0.000000 Zn\n0.018311 0.655507 0.500000 Zn\n0.015444 0.207006 0.754661 Sb\n0.015444 0.207006 0.245339 Sb\n0.515444 0.792994 0.254661 Sb\n0.515444 0.792994 0.745339 Sb\n0.135240 0.228827 0.500000 O\n0.163011 0.929824 0.813900 O\n0.163011 0.929824 0.186100 O\n0.302230 0.417028 0.181061 O\n0.302230 0.417028 0.818939 O\n0.355007 0.703519 0.500000 O\n0.635240 0.771173 0.000000 O\n0.663011 0.070176 0.686100 O\n0.663011 0.070176 0.313900 O\n0.802230 0.582972 0.681061 O\n0.802230 0.582972 0.318939 O\n0.855007 0.296481 0.000000 O\n",
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"elements": [
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],
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"formula_full": "Pr2 Zn2 Sb4 O12",
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"formula_anonymous": "ABC2D6",
"energy": -130.48240261,
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"updated_at": "2021-11-28T01:38:01.567000Z",
"spacegroup": 31
},
{
"id": "mp-29939",
"created_at": "2022-09-04T14:47:15.268266Z",
"structure_string": "Nb27 As21 Pd3\n1.0\n8.397109 -14.544219 0.000000\n8.397109 14.544219 0.000000\n0.000000 0.000000 3.597941\nNb As Pd\n27 21 3\ndirect\n0.466633 0.754546 0.000000 Nb\n0.245454 0.712087 0.000000 Nb\n0.029460 0.674538 0.000000 Nb\n0.325462 0.354922 0.000000 Nb\n0.504964 0.577186 0.000000 Nb\n0.645078 0.970540 0.000000 Nb\n0.314140 0.202458 0.500000 Nb\n0.888318 0.685860 0.500000 Nb\n0.797542 0.111682 0.500000 Nb\n0.873458 0.004948 0.000000 Nb\n0.995052 0.868510 0.000000 Nb\n0.131490 0.126542 0.000000 Nb\n0.682570 0.799128 0.000000 Nb\n0.200872 0.883442 0.000000 Nb\n0.116558 0.317430 0.000000 Nb\n0.355955 0.029951 0.500000 Nb\n0.422814 0.927777 0.000000 Nb\n0.072223 0.495036 0.000000 Nb\n0.927731 0.505416 0.500000 Nb\n0.494584 0.422315 0.500000 Nb\n0.577685 0.072269 0.500000 Nb\n0.753972 0.287594 0.500000 Nb\n0.712406 0.466377 0.500000 Nb\n0.533623 0.246028 0.500000 Nb\n0.970049 0.326004 0.500000 Nb\n0.673996 0.644045 0.500000 Nb\n0.287913 0.533367 0.000000 Nb\n0.000000 0.000000 0.500000 As\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.000000 As\n0.884727 0.373520 0.000000 As\n0.626480 0.511206 0.000000 As\n0.488794 0.115273 0.000000 As\n0.710452 0.157158 0.000000 As\n0.842842 0.553294 0.000000 As\n0.446706 0.289548 0.000000 As\n0.927091 0.195182 0.000000 As\n0.804818 0.731909 0.000000 As\n0.268091 0.072909 0.000000 As\n0.512182 0.885611 0.500000 As\n0.114389 0.626571 0.500000 As\n0.373429 0.487818 0.500000 As\n0.736954 0.930481 0.500000 As\n0.069519 0.806473 0.500000 As\n0.193527 0.263046 0.500000 As\n0.552787 0.709622 0.500000 As\n0.290378 0.843165 0.500000 As\n0.156835 0.447213 0.500000 As\n0.844831 0.850451 0.500000 Pd\n0.149549 0.994379 0.500000 Pd\n0.005621 0.155169 0.500000 Pd\n",
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"formula_full": "Nb27 As21 Pd3",
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"spacegroup": 174
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{
"id": "mp-1208426",
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"structure_string": "Tm2 Ga12\n1.0\n14.418349 0.000000 0.000000\n0.000000 14.418349 0.000000\n0.000000 0.000000 17.702735\nTm Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.872872 0.000000 0.351074 Ga\n0.127128 0.000000 0.351074 Ga\n0.000000 0.872872 0.351074 Ga\n0.000000 0.127128 0.648926 Ga\n0.127128 0.000000 0.648926 Ga\n0.000000 0.127128 0.351074 Ga\n0.000000 0.872872 0.648926 Ga\n0.872872 0.000000 0.648926 Ga\n0.000000 0.500000 0.158387 Ga\n0.500000 0.000000 0.158387 Ga\n0.500000 0.000000 0.841613 Ga\n0.000000 0.500000 0.841613 Ga\n",
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"volume": 3680.2001214135453,
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"formula_full": "Tm2 Ga12",
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{
"id": "mp-1218468",
"created_at": "2022-09-04T14:47:15.289370Z",
"structure_string": "Sr7 Ca1 Ir2 O12\n1.0\n4.846444 -4.927500 0.000000\n4.846444 4.927500 0.000000\n-0.163467 0.000000 6.909527\nSr Ca Ir O\n7 1 2 12\ndirect\n0.137627 0.862373 0.500000 Sr\n0.500000 0.137627 0.862373 Sr\n0.862373 0.500000 0.137627 Sr\n0.000000 0.365506 0.634494 Sr\n0.634494 0.000000 0.365506 Sr\n0.365506 0.634494 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.746592 0.746592 0.746592 Ir\n0.253408 0.253408 0.253408 Ir\n0.462177 0.798426 0.669045 O\n0.669045 0.462177 0.798426 O\n0.798426 0.669045 0.462177 O\n0.178224 0.308852 0.967251 O\n0.967251 0.178224 0.308852 O\n0.308852 0.967251 0.178224 O\n0.032749 0.691148 0.821776 O\n0.821776 0.032749 0.691148 O\n0.691148 0.821776 0.032749 O\n0.330955 0.201574 0.537823 O\n0.537823 0.330955 0.201574 O\n0.201574 0.537823 0.330955 O\n",
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{
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{
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"structure_string": "Dy2 Al2 Cu2\n1.0\n-2.714124 2.719237 3.742340\n2.714124 -2.719237 3.742340\n2.714124 2.719237 -3.742340\nDy Al Cu\n2 2 2\ndirect\n0.122772 0.872772 0.250000 Dy\n0.877228 0.127228 0.750000 Dy\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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{
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{
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{
"id": "mp-1031151",
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"structure_string": "Li1 Mg6 B1 O8\n1.0\n8.100869 0.000000 -0.000000\n0.000000 4.274476 -0.000000\n-0.000000 0.000000 4.274476\nLi Mg B O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253977 -0.000000 0.500000 Mg\n0.746023 0.000000 0.500000 Mg\n0.253977 0.500000 0.000000 Mg\n0.746023 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.321735 -0.000000 0.000000 O\n0.678265 0.000000 -0.000000 O\n0.250020 0.500000 0.500000 O\n0.749980 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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},
{
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"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
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}
]
}