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{
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"results": [
{
"id": "mp-1195529",
"created_at": "2022-09-04T14:41:52.205012Z",
"structure_string": "Ba2 H2 Pd1 S10 O34\n1.0\n9.027727 0.025412 1.457630\n-0.447230 8.238427 4.704875\n-0.089643 -0.009304 9.668739\nBa H Pd S O\n2 2 1 10 34\ndirect\n0.737279 0.703653 0.086816 Ba\n0.262721 0.296347 0.913184 Ba\n0.576316 0.159285 0.433338 H\n0.423684 0.840715 0.566662 H\n0.000000 0.000000 0.500000 Pd\n0.642550 0.152299 0.729006 S\n0.357450 0.847701 0.270994 S\n0.700873 0.498273 0.595115 S\n0.299127 0.501727 0.404885 S\n0.927408 0.620831 0.708236 S\n0.072592 0.379169 0.291764 S\n0.866213 0.036032 0.207293 S\n0.133787 0.963968 0.792707 S\n0.612814 0.248938 0.175711 S\n0.387186 0.751062 0.824289 S\n0.505287 0.172881 0.811528 O\n0.494713 0.827119 0.188472 O\n0.636747 0.173183 0.571222 O\n0.363253 0.826817 0.428778 O\n0.732354 0.023271 0.826840 O\n0.267646 0.976729 0.173160 O\n0.758137 0.319443 0.686046 O\n0.241863 0.680557 0.313954 O\n0.583299 0.521166 0.696369 O\n0.416701 0.478834 0.303631 O\n0.682505 0.541933 0.433928 O\n0.317495 0.458067 0.566072 O\n0.849459 0.597732 0.569322 O\n0.150541 0.402268 0.430678 O\n0.809172 0.655381 0.801597 O\n0.190828 0.344619 0.198403 O\n0.007073 0.476025 0.788797 O\n0.992927 0.523975 0.211203 O\n0.032061 0.759350 0.590363 O\n0.967939 0.240650 0.409637 O\n0.836502 0.990097 0.381611 O\n0.163498 0.009903 0.618389 O\n0.866225 0.898614 0.182509 O\n0.133775 0.101386 0.817491 O\n0.979493 0.162549 0.111893 O\n0.020507 0.837451 0.888107 O\n0.705171 0.114362 0.146080 O\n0.294829 0.885638 0.853920 O\n0.530195 0.148446 0.349277 O\n0.469805 0.851554 0.650723 O\n0.508641 0.291951 0.066641 O\n0.491359 0.708049 0.933359 O\n0.712514 0.370226 0.162753 O\n0.287486 0.629774 0.837247 O\n",
"nsites": 49,
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"elements": [
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"H",
"Pd",
"S",
"O"
],
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"density": 2.874896377089531,
"density_atomic": 0.06799112427917534,
"volume": 720.6823025723663,
"volume_molar": 8.857245447615714,
"formula_full": "Ba2 H2 Pd1 S10 O34",
"formula_reduced": "Ba2H2Pd(S5O17)2",
"formula_anonymous": "AB2C2D10E34",
"energy": -316.81722363,
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"updated_at": "2021-11-28T01:35:25.523000Z",
"spacegroup": 2
},
{
"id": "mp-580480",
"created_at": "2022-09-04T14:41:35.863163Z",
"structure_string": "Mn8 Zn14 Ga27\n1.0\n6.245823 -6.788229 0.000000\n6.245823 6.788229 0.000000\n-1.131914 0.000000 9.154733\nMn Zn Ga\n8 14 27\ndirect\n0.719371 0.095704 0.386183 Mn\n0.185520 0.185520 0.185520 Mn\n0.613817 0.280629 0.904296 Mn\n0.280629 0.904296 0.613817 Mn\n0.904296 0.613817 0.280629 Mn\n0.386183 0.719371 0.095704 Mn\n0.095704 0.386183 0.719371 Mn\n0.814480 0.814480 0.814480 Mn\n0.463387 0.230757 0.340286 Zn\n0.374773 0.734580 0.387115 Zn\n0.500000 0.500000 0.500000 Zn\n0.769243 0.659714 0.536613 Zn\n0.265420 0.612885 0.625227 Zn\n0.230757 0.340286 0.463387 Zn\n0.536613 0.769243 0.659714 Zn\n0.734580 0.387115 0.374773 Zn\n0.625227 0.265420 0.612885 Zn\n0.340286 0.463387 0.230757 Zn\n0.659714 0.536613 0.769243 Zn\n0.612885 0.625227 0.265420 Zn\n0.387115 0.374773 0.734580 Zn\n0.000000 0.000000 0.000000 Zn\n0.446571 0.086083 0.773901 Ga\n0.221642 0.043723 0.399170 Ga\n0.268363 0.947327 0.120168 Ga\n0.327967 0.823282 0.857723 Ga\n0.823282 0.857723 0.327967 Ga\n0.879832 0.731637 0.052673 Ga\n0.857723 0.327967 0.823282 Ga\n0.399170 0.221642 0.043723 Ga\n0.176718 0.142277 0.672033 Ga\n0.052673 0.879832 0.731637 Ga\n0.120168 0.268363 0.947327 Ga\n0.226099 0.553429 0.913917 Ga\n0.778358 0.956277 0.600830 Ga\n0.956277 0.600830 0.778358 Ga\n0.913917 0.226099 0.553429 Ga\n0.553429 0.913917 0.226099 Ga\n0.500000 0.000000 0.500000 Ga\n0.947327 0.120168 0.268363 Ga\n0.731637 0.052673 0.879832 Ga\n0.773901 0.446571 0.086083 Ga\n0.600830 0.778358 0.956277 Ga\n0.672033 0.176718 0.142277 Ga\n0.043723 0.399170 0.221642 Ga\n0.142277 0.672033 0.176718 Ga\n0.086083 0.773901 0.446571 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"Ga"
],
"chemical_system": "Ga-Mn-Zn",
"density": 6.925812922507475,
"density_atomic": 0.06312105433716327,
"volume": 776.2861459548003,
"volume_molar": 9.54062130811778,
"formula_full": "Mn8 Zn14 Ga27",
"formula_reduced": "Mn8Zn14Ga27",
"formula_anonymous": "A8B14C27",
"energy": -178.45628019,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:26.385000Z",
"spacegroup": 148
},
{
"id": "mp-1196193",
"created_at": "2022-09-04T14:41:56.446337Z",
"structure_string": "Fe1 Sn4 H24 C8 Se10 N2\n1.0\n-5.228524 5.228524 8.165815\n5.228524 -5.228524 8.165815\n5.228524 5.228524 -8.165815\nFe Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.404420 0.653000 0.377105 Sn\n0.275896 0.027315 0.622895 Sn\n0.347000 0.724104 0.751419 Sn\n0.972685 0.595580 0.248581 Sn\n0.956396 0.426762 0.701332 H\n0.725430 0.255063 0.298668 H\n0.573238 0.274570 0.529634 H\n0.744937 0.043604 0.470366 H\n0.790876 0.474526 0.582078 H\n0.892448 0.208798 0.417922 H\n0.525474 0.107552 0.316349 H\n0.791202 0.209124 0.683651 H\n0.819820 0.457102 0.749348 H\n0.707754 0.070472 0.250652 H\n0.542898 0.292246 0.362718 H\n0.929528 0.180180 0.637282 H\n0.891071 0.767000 0.839793 H\n0.927206 0.051277 0.160207 H\n0.233000 0.072794 0.124071 H\n0.948723 0.108929 0.875929 H\n0.086650 0.811590 0.924368 H\n0.887222 0.162282 0.075632 H\n0.188410 0.112778 0.275060 H\n0.837718 0.913350 0.724940 H\n0.040939 0.850531 0.074036 H\n0.776495 0.966903 0.925964 H\n0.149469 0.223505 0.190408 H\n0.033097 0.959061 0.809592 H\n0.836229 0.415183 0.645024 C\n0.770159 0.191205 0.354976 C\n0.584817 0.229841 0.421046 C\n0.808795 0.163771 0.578954 C\n0.005143 0.845252 0.956139 C\n0.889113 0.049004 0.043861 C\n0.154748 0.110887 0.159891 C\n0.950996 0.994857 0.840109 C\n0.126644 0.481405 0.118054 Se\n0.363351 0.008590 0.881946 Se\n0.518595 0.636649 0.645239 Se\n0.991410 0.873356 0.354761 Se\n0.435799 0.935799 0.500000 Se\n0.064201 0.564201 0.500000 Se\n0.578022 0.556083 0.281715 Se\n0.274368 0.296307 0.718285 Se\n0.443917 0.725632 0.021939 Se\n0.703693 0.421978 0.978061 Se\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 49,
"nelements": 6,
"elements": [
"Fe",
"Sn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-Fe-H-N-Se-Sn",
"density": 2.7310355822349734,
"density_atomic": 0.05487548105293941,
"volume": 892.9306688487848,
"volume_molar": 10.974192197404752,
"formula_full": "Fe1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "FeSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -246.5623966,
"energy_per_atom": -5.031885644897959,
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"energy_uncorrected": -241.1203966,
"band_gap": 0.3086,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.591000Z",
"spacegroup": 82
},
{
"id": "mp-1044564",
"created_at": "2022-09-04T14:41:30.904218Z",
"structure_string": "Al4 Si2 Ni13 Sb2 O28\n1.0\n11.305326 2.718641 0.000000\n-11.305326 2.718641 0.000000\n0.000000 1.635103 8.638170\nAl Si Ni Sb O\n4 2 13 2 28\ndirect\n0.509584 0.938986 0.327681 Al\n0.061014 0.490416 0.672319 Al\n0.490416 0.061014 0.672319 Al\n0.938986 0.509584 0.327681 Al\n0.763164 0.763164 0.689886 Si\n0.236836 0.236836 0.310114 Si\n0.360009 0.072346 0.359137 Ni\n0.207434 0.346064 0.647665 Ni\n0.927654 0.639991 0.640863 Ni\n0.639991 0.927654 0.640863 Ni\n0.792566 0.653936 0.352335 Ni\n0.287253 0.712747 0.000000 Ni\n0.653936 0.792566 0.352335 Ni\n0.000000 0.000000 0.000000 Ni\n0.427979 0.572021 0.000000 Ni\n0.346064 0.207434 0.647665 Ni\n0.072346 0.360009 0.359137 Ni\n0.572021 0.427979 0.000000 Ni\n0.712747 0.287253 0.000000 Ni\n0.859762 0.140238 0.000000 Sb\n0.140238 0.859762 0.000000 Sb\n0.017185 0.315004 0.600422 O\n0.382207 0.827359 0.634608 O\n0.066059 0.066059 0.644582 O\n0.689598 0.689598 0.879679 O\n0.617793 0.172641 0.365392 O\n0.982815 0.684996 0.399578 O\n0.406593 0.986806 0.882435 O\n0.593407 0.013194 0.117565 O\n0.310402 0.310402 0.120321 O\n0.725873 0.874683 0.118583 O\n0.592065 0.712327 0.616504 O\n0.684996 0.982815 0.399578 O\n0.013194 0.593407 0.117565 O\n0.125317 0.274127 0.881417 O\n0.287673 0.407935 0.383496 O\n0.933941 0.933941 0.355418 O\n0.874683 0.725873 0.118583 O\n0.274127 0.125317 0.881417 O\n0.986806 0.406593 0.882435 O\n0.577032 0.864111 0.877652 O\n0.422968 0.135889 0.122348 O\n0.712327 0.592065 0.616504 O\n0.864111 0.577032 0.877652 O\n0.827359 0.382207 0.634608 O\n0.407935 0.287673 0.383496 O\n0.135889 0.422968 0.122348 O\n0.315004 0.017185 0.600422 O\n0.172641 0.617793 0.365392 O\n",
"nsites": 49,
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"elements": [
"Al",
"Si",
"Ni",
"Sb",
"O"
],
"chemical_system": "Al-Ni-O-Sb-Si",
"density": 5.0618100511984485,
"density_atomic": 0.09228038233451778,
"volume": 530.9904311229906,
"volume_molar": 6.525916568236192,
"formula_full": "Al4 Si2 Ni13 Sb2 O28",
"formula_reduced": "Al4Si2Ni13(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -346.72763277,
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"updated_at": "2021-11-28T01:35:21.782000Z",
"spacegroup": 12
},
{
"id": "mp-675194",
"created_at": "2022-09-04T14:41:26.251604Z",
"structure_string": "Te21 Mo6 I22\n1.0\n11.031540 0.000000 0.000000\n4.239581 12.481056 0.000000\n2.956405 1.130751 17.681595\nTe Mo I\n21 6 22\ndirect\n0.826084 0.994950 0.659567 Te\n0.536664 0.152747 0.602366 Te\n0.978275 0.822037 0.896964 Te\n0.333042 0.325319 0.208963 Te\n0.393263 0.169907 0.381072 Te\n0.976385 0.937322 0.520750 Te\n0.161297 0.539035 0.610219 Te\n0.855759 0.568942 0.045587 Te\n0.299085 0.208560 0.537282 Te\n0.351471 0.181423 0.050170 Te\n0.654605 0.801145 0.947130 Te\n0.701304 0.822214 0.458318 Te\n0.150298 0.425299 0.939851 Te\n0.872987 0.429010 0.414551 Te\n0.041292 0.128474 0.488474 Te\n0.640047 0.823227 0.615106 Te\n0.609184 0.683187 0.809036 Te\n0.998433 0.169219 0.073503 Te\n0.450839 0.858165 0.378735 Te\n0.663505 0.370610 0.406460 Te\n0.190864 0.946172 0.358806 Te\n0.837426 0.742336 0.824652 Mo\n0.190060 0.380079 0.091623 Mo\n0.296261 0.025652 0.457627 Mo\n0.707641 0.986653 0.539465 Mo\n0.808498 0.598851 0.892479 Mo\n0.149120 0.238067 0.151530 Mo\n0.071634 0.696402 0.723411 I\n0.713648 0.087174 0.399425 I\n0.225804 0.603212 0.961086 I\n0.420556 0.327043 0.860884 I\n0.465262 0.557387 0.380371 I\n0.570568 0.160525 0.155950 I\n0.121991 0.957317 0.125934 I\n0.103665 0.532639 0.201476 I\n0.081431 0.635675 0.476838 I\n0.190822 0.207058 0.702552 I\n0.132606 0.177183 0.919752 I\n0.867640 0.793223 0.073900 I\n0.752878 0.826227 0.279895 I\n0.902715 0.405620 0.566166 I\n0.914561 0.441240 0.797818 I\n0.849089 0.037910 0.861261 I\n0.396912 0.897378 0.914218 I\n0.593622 0.548874 0.702438 I\n0.580342 0.657817 0.128843 I\n0.772824 0.388610 0.024414 I\n0.322171 0.923220 0.593591 I\n0.910771 0.255463 0.237921 I\n",
"nsites": 49,
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"elements": [
"Te",
"Mo",
"I"
],
"chemical_system": "I-Mo-Te",
"density": 4.124678347904197,
"density_atomic": 0.02012737626339763,
"volume": 2434.4951551935906,
"volume_molar": 29.920147967579283,
"formula_full": "Te21 Mo6 I22",
"formula_reduced": "Te21(Mo3I11)2",
"formula_anonymous": "A6B21C22",
"energy": -178.26208630000002,
"energy_per_atom": -3.63800176122449,
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"updated_at": "2021-11-28T01:35:19.615000Z",
"spacegroup": 1
},
{
"id": "mp-1176987",
"created_at": "2022-09-04T14:41:26.270453Z",
"structure_string": "Li9 Cr4 P4 C4 O28\n1.0\n8.178994 0.000000 0.000000\n-1.950229 7.994750 0.000000\n-2.564801 -3.379577 8.377331\nLi Cr P C O\n9 4 4 4 28\ndirect\n0.435180 0.679908 0.894605 Li\n0.939202 0.178762 0.896393 Li\n0.495325 0.961063 0.718903 Li\n0.001951 0.465623 0.718714 Li\n0.796584 0.739116 0.287169 Li\n0.279776 0.256199 0.271527 Li\n0.511277 0.032742 0.272643 Li\n0.559816 0.305939 0.092269 Li\n0.057830 0.808389 0.103637 Li\n0.061144 0.812042 0.674526 Cr\n0.560935 0.314585 0.674080 Cr\n0.937588 0.190886 0.325047 Cr\n0.432948 0.684365 0.325482 Cr\n0.799894 0.055601 0.580737 P\n0.303840 0.552453 0.581381 P\n0.696295 0.440122 0.417356 P\n0.198312 0.951676 0.413636 P\n0.752691 0.510143 0.952924 C\n0.265541 0.005385 0.971390 C\n0.736930 0.996904 0.046026 C\n0.240880 0.491874 0.043829 C\n0.125571 0.876436 0.950274 O\n0.609438 0.369865 0.917574 O\n0.620247 0.903971 0.908488 O\n0.792168 0.520136 0.829119 O\n0.122530 0.402696 0.905986 O\n0.297881 0.024031 0.847882 O\n0.913204 0.983977 0.689079 O\n0.427566 0.486136 0.691674 O\n0.706827 0.149315 0.688985 O\n0.214032 0.641869 0.692331 O\n0.848003 0.568469 0.572055 O\n0.916874 0.199837 0.537154 O\n0.419357 0.699226 0.538565 O\n0.347746 0.082368 0.574645 O\n0.656977 0.908595 0.420063 O\n0.550190 0.308809 0.451247 O\n0.048513 0.823421 0.436247 O\n0.169253 0.400558 0.424118 O\n0.602645 0.538290 0.316373 O\n0.760007 0.321973 0.297077 O\n0.283663 0.846731 0.301606 O\n0.111024 0.050266 0.308884 O\n0.721219 0.967534 0.174267 O\n0.841287 0.627245 0.092469 O\n0.231814 0.452616 0.168730 O\n0.374729 0.119426 0.114588 O\n0.382221 0.634683 0.079978 O\n0.882232 0.132937 0.079380 O\n",
"nsites": 49,
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"elements": [
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"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.699052504437065,
"density_atomic": 0.08945108802048776,
"volume": 547.7853996451905,
"volume_molar": 6.732328128441207,
"formula_full": "Li9 Cr4 P4 C4 O28",
"formula_reduced": "Li9Cr4P4(CO7)4",
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"energy": -371.40937622,
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"updated_at": "2021-11-28T01:35:21.430000Z",
"spacegroup": 1
},
{
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