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{
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"results": [
{
"id": "mp-768606",
"created_at": "2022-09-04T14:41:00.298767Z",
"structure_string": "Li8 Mn4 Si4 C4 O28\n1.0\n0.234335 6.317859 5.057314\n0.234441 -6.318431 5.058044\n8.196661 0.000222 -4.863615\nLi Mn Si C O\n8 4 4 4 28\ndirect\n0.474030 0.978352 0.235885 Li\n0.973939 0.478340 0.235816 Li\n0.228333 0.223879 0.235855 Li\n0.728315 0.723905 0.235854 Li\n0.026001 0.521595 0.764108 Li\n0.526105 0.021664 0.764159 Li\n0.271685 0.276091 0.764143 Li\n0.771683 0.776073 0.764153 Li\n0.445278 0.695402 0.340139 Mn\n0.054702 0.804631 0.659922 Mn\n0.945331 0.195507 0.340122 Mn\n0.554532 0.304462 0.659676 Mn\n0.696534 0.446545 0.424948 Si\n0.196454 0.946456 0.424923 Si\n0.803460 0.053469 0.575055 Si\n0.303518 0.553557 0.575101 Si\n0.768236 0.018252 0.055811 C\n0.268157 0.518156 0.055735 C\n0.731779 0.481741 0.944171 C\n0.231871 0.981831 0.944279 C\n0.322008 0.071972 0.090309 O\n0.821909 0.571885 0.090216 O\n0.178065 0.428025 0.909703 O\n0.678142 0.928095 0.909781 O\n0.914343 0.164421 0.114331 O\n0.414274 0.664315 0.114280 O\n0.585670 0.335593 0.885658 O\n0.085744 0.835691 0.885768 O\n0.726986 0.977003 0.168349 O\n0.226884 0.476892 0.168257 O\n0.773023 0.523016 0.831643 O\n0.273110 0.023079 0.831737 O\n0.653396 0.903460 0.399414 O\n0.153488 0.403587 0.399431 O\n0.846596 0.596526 0.600607 O\n0.346515 0.096443 0.600565 O\n0.549879 0.299483 0.457554 O\n0.049905 0.799504 0.457690 O\n0.950100 0.200510 0.542426 O\n0.450122 0.700518 0.542387 O\n0.593955 0.546892 0.318444 O\n0.094001 0.046951 0.318501 O\n0.796892 0.344135 0.318340 O\n0.296776 0.844025 0.318282 O\n0.703091 0.155903 0.681629 O\n0.203186 0.655966 0.681741 O\n0.906016 0.953129 0.681583 O\n0.405979 0.453072 0.681520 O\n",
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"Li",
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"C",
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],
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"density_atomic": 0.08917688409302052,
"volume": 538.256079343736,
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"formula_full": "Li8 Mn4 Si4 C4 O28",
"formula_reduced": "Li2MnSiCO7",
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"spacegroup": 11
},
{
"id": "mp-766588",
"created_at": "2022-09-04T14:41:56.273563Z",
"structure_string": "Li12 V3 Co1 P4 C4 O28\n1.0\n6.594716 0.000000 0.000000\n0.000000 8.481740 0.000000\n0.000000 0.935956 9.964066\nLi V Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.900706 0.615854 Li\n0.000000 0.903026 0.115584 Li\n0.223883 0.720241 0.874766 Li\n0.776117 0.720241 0.874766 Li\n0.222133 0.720585 0.374423 Li\n0.777867 0.720585 0.374423 Li\n0.727961 0.278215 0.622837 Li\n0.272039 0.278215 0.622837 Li\n0.726696 0.279020 0.127546 Li\n0.273304 0.279020 0.127546 Li\n0.500000 0.098310 0.884850 Li\n0.500000 0.097417 0.384969 Li\n0.500000 0.671184 0.604481 V\n0.500000 0.670982 0.103443 V\n0.000000 0.328757 0.896030 V\n0.000000 0.331122 0.394713 Co\n0.000000 0.588047 0.638793 P\n0.000000 0.589231 0.139112 P\n0.500000 0.410321 0.860554 P\n0.500000 0.411205 0.360802 P\n0.500000 0.965147 0.652403 C\n0.500000 0.965165 0.152478 C\n0.000000 0.034286 0.847731 C\n0.000000 0.037040 0.349358 C\n0.500000 0.926964 0.529751 O\n0.000000 0.888415 0.819793 O\n0.500000 0.927063 0.029609 O\n0.500000 0.850016 0.748423 O\n0.000000 0.891490 0.318629 O\n0.500000 0.850087 0.248337 O\n0.182955 0.691795 0.586575 O\n0.817045 0.691795 0.586575 O\n0.182516 0.693278 0.086096 O\n0.817484 0.693278 0.086096 O\n0.500000 0.576914 0.911381 O\n0.000000 0.568199 0.795746 O\n0.500000 0.577377 0.411974 O\n0.000000 0.566694 0.296070 O\n0.500000 0.431521 0.703772 O\n0.000000 0.421916 0.586890 O\n0.500000 0.430864 0.204140 O\n0.000000 0.422627 0.088591 O\n0.316896 0.307051 0.913438 O\n0.683104 0.307051 0.913438 O\n0.685795 0.308746 0.412058 O\n0.314205 0.308746 0.412058 O\n0.000000 0.149309 0.751920 O\n0.500000 0.111103 0.680189 O\n0.000000 0.154032 0.254791 O\n0.000000 0.072477 0.970629 O\n0.500000 0.111035 0.180427 O\n0.000000 0.072086 0.472304 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.09330087037513801,
"volume": 557.3367085528979,
"volume_molar": 6.4545386723473985,
"formula_full": "Li12 V3 Co1 P4 C4 O28",
"formula_reduced": "Li12V3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -378.90023314,
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"updated_at": "2021-11-28T01:35:30.537000Z",
"spacegroup": 6
},
{
"id": "mp-1224323",
"created_at": "2022-09-04T14:44:11.919779Z",
"structure_string": "K1 Na3 Al12 H24 S8 O56\n1.0\n7.053871 0.000000 0.000000\n0.000000 12.076371 0.000000\n0.000000 4.120354 11.502222\nK Na Al H S O\n1 3 12 24 8 56\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.750345 0.748710 0.500213 Al\n0.249655 0.251290 0.499787 Al\n0.750050 0.250091 0.999857 Al\n0.249950 0.749909 0.000143 Al\n0.000000 0.749827 0.249852 Al\n0.500000 0.251228 0.249171 Al\n0.000000 0.250173 0.750148 Al\n0.500000 0.748772 0.750829 Al\n0.750345 0.251290 0.499787 Al\n0.249655 0.748710 0.500213 Al\n0.750050 0.749909 0.000143 Al\n0.249950 0.250091 0.999857 Al\n0.705337 0.166564 0.846265 H\n0.205302 0.167396 0.345965 H\n0.705231 0.666573 0.346127 H\n0.205124 0.666548 0.846292 H\n0.294663 0.166564 0.846265 H\n0.794698 0.167396 0.345965 H\n0.294769 0.666573 0.346127 H\n0.794876 0.666548 0.846292 H\n0.500000 0.167396 0.640650 H\n0.000000 0.166573 0.140928 H\n0.500000 0.666559 0.140980 H\n0.000000 0.666572 0.641062 H\n0.294769 0.333427 0.653873 H\n0.794876 0.333452 0.153708 H\n0.294663 0.833436 0.153735 H\n0.794698 0.832604 0.654035 H\n0.705231 0.333427 0.653873 H\n0.205124 0.333452 0.153708 H\n0.705337 0.833436 0.153735 H\n0.205302 0.832604 0.654035 H\n0.500000 0.333441 0.859020 H\n0.000000 0.333428 0.358938 H\n0.500000 0.832604 0.359350 H\n0.000000 0.833427 0.859072 H\n0.500000 0.541119 0.652987 S\n0.000000 0.541538 0.152796 S\n0.500000 0.041880 0.152176 S\n0.000000 0.042180 0.653155 S\n0.500000 0.958120 0.847824 S\n0.000000 0.957820 0.346845 S\n0.500000 0.458881 0.347013 S\n0.000000 0.458462 0.847204 S\n0.811679 0.207606 0.868030 O\n0.310191 0.210298 0.366625 O\n0.812068 0.707195 0.367992 O\n0.311639 0.707195 0.868454 O\n0.188321 0.207606 0.868030 O\n0.689809 0.210298 0.366625 O\n0.187932 0.707195 0.367992 O\n0.688361 0.707195 0.868454 O\n0.500000 0.210396 0.556424 O\n0.000000 0.207530 0.056355 O\n0.500000 0.707546 0.056373 O\n0.000000 0.706887 0.556344 O\n0.187932 0.292805 0.632008 O\n0.688361 0.292805 0.131546 O\n0.188321 0.792394 0.131970 O\n0.689809 0.789702 0.633375 O\n0.812068 0.292805 0.632008 O\n0.311639 0.292805 0.131546 O\n0.811679 0.792394 0.131970 O\n0.310191 0.789702 0.633375 O\n0.500000 0.292454 0.943627 O\n0.000000 0.293113 0.443656 O\n0.500000 0.789604 0.443576 O\n0.000000 0.792470 0.943645 O\n0.673190 0.914106 0.920177 O\n0.172660 0.912944 0.419379 O\n0.673097 0.414682 0.419462 O\n0.173071 0.414089 0.919634 O\n0.326810 0.914106 0.920177 O\n0.827340 0.912944 0.419379 O\n0.326903 0.414682 0.419462 O\n0.826929 0.414089 0.919634 O\n0.500000 0.912890 0.747854 O\n0.000000 0.914132 0.245927 O\n0.500000 0.414621 0.246384 O\n0.000000 0.414114 0.746628 O\n0.326903 0.585318 0.580538 O\n0.826929 0.585911 0.080366 O\n0.326810 0.085894 0.079823 O\n0.827340 0.087056 0.580621 O\n0.673097 0.585318 0.580538 O\n0.173071 0.585911 0.080366 O\n0.673190 0.085894 0.079823 O\n0.172660 0.087056 0.580621 O\n0.500000 0.585379 0.753616 O\n0.000000 0.585886 0.253372 O\n0.500000 0.087110 0.252146 O\n0.000000 0.085868 0.754073 O\n0.500000 0.412230 0.695968 O\n0.000000 0.412586 0.195759 O\n0.500000 0.912897 0.195825 O\n0.000000 0.913187 0.695481 O\n0.500000 0.087103 0.804175 O\n0.000000 0.086813 0.304519 O\n0.500000 0.587770 0.304032 O\n0.000000 0.587414 0.804241 O\n",
"nsites": 104,
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"elements": [
"K",
"Na",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-K-Na-O-S",
"density": 2.7260302819152713,
"density_atomic": 0.1061420898122065,
"volume": 979.8186580272121,
"volume_molar": 5.6736594979944,
"formula_full": "K1 Na3 Al12 H24 S8 O56",
"formula_reduced": "KNa3Al12H24(SO7)8",
"formula_anonymous": "AB3C8D12E24F56",
"energy": -670.57006802,
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"updated_at": "2021-11-28T01:36:27.371000Z",
"spacegroup": 10
},
{
"id": "mp-1209842",
"created_at": "2022-09-04T14:44:14.890080Z",
"structure_string": "Ni2 P2 O10\n1.0\n4.908916 0.000000 0.000000\n0.000000 5.546201 0.000000\n0.000000 2.628469 7.592224\nNi P O\n2 2 10\ndirect\n0.285244 0.239382 0.020773 Ni\n0.785244 0.760618 0.979227 Ni\n0.350386 0.648557 0.214392 P\n0.850386 0.351443 0.785608 P\n0.385863 0.551240 0.415109 O\n0.885863 0.448760 0.584891 O\n0.517391 0.849736 0.802820 O\n0.017391 0.150264 0.197180 O\n0.496807 0.911234 0.121436 O\n0.996807 0.088766 0.878564 O\n0.494850 0.475003 0.119963 O\n0.994850 0.524997 0.880037 O\n0.039459 0.666394 0.184243 O\n0.539459 0.333606 0.815757 O\n",
"nsites": 14,
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"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.725956938695452,
"density_atomic": 0.06772949184953407,
"volume": 206.70463660205814,
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"formula_full": "Ni2 P2 O10",
"formula_reduced": "NiPO5",
"formula_anonymous": "ABC5",
"energy": -90.85602836,
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"updated_at": "2021-11-28T01:36:31.567000Z",
"spacegroup": 4
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 Si\n0.892921 0.343157 0.399621 Si\n0.392921 0.343157 0.100379 Si\n0.892921 0.156843 0.899621 Si\n0.607079 0.843157 0.399621 Si\n0.107079 0.656843 0.600379 Si\n0.104070 0.110696 0.860133 Si\n0.604070 0.389304 0.139867 Si\n0.895930 0.610696 0.639867 Si\n0.395930 0.889304 0.360133 Si\n0.895930 0.889304 0.139867 Si\n0.395930 0.610696 0.860133 Si\n0.104070 0.389304 0.360133 Si\n0.604070 0.110696 0.639867 Si\n0.141160 0.615407 0.384008 Si\n0.641160 0.884593 0.615992 Si\n0.858840 0.115407 0.115992 Si\n0.358840 0.384593 0.884008 Si\n0.858840 0.384593 0.615992 Si\n0.358840 0.115407 0.384008 Si\n0.141160 0.884593 0.884008 Si\n0.641160 0.615407 0.115992 Si\n0.426009 0.373245 0.678333 Si\n0.926009 0.126755 0.321667 Si\n0.573991 0.873245 0.821667 Si\n0.073991 0.626755 0.178333 Si\n0.573991 0.626755 0.321667 Si\n0.073991 0.873245 0.678333 Si\n0.426009 0.126755 0.178333 Si\n0.926009 0.373245 0.821667 Si\n0.322251 0.922001 0.149859 Si\n0.822251 0.577999 0.850141 Si\n0.677749 0.422001 0.350141 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"id": "mp-759001",
"created_at": "2022-09-04T14:43:38.786568Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n-0.001577 5.043007 -0.000333\n-11.352581 2.525058 0.064822\n-1.825597 -0.000138 10.433658\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.952288 0.761381 0.965785 Mg\n0.283205 0.760874 0.464980 Mg\n0.720334 0.239281 0.535167 Mg\n0.042353 0.240636 0.035378 Mg\n0.098006 0.508473 0.867976 Cu\n0.607879 0.493951 0.632887 Cu\n0.396211 0.507750 0.365352 Cu\n0.902831 0.492469 0.133075 Cu\n0.475895 0.694013 0.771728 P\n0.828666 0.691655 0.272128 P\n0.172329 0.308298 0.728485 P\n0.520425 0.307493 0.228217 P\n0.558034 0.962546 0.856644 H\n0.226682 0.923539 0.767717 H\n0.484555 0.960896 0.360707 H\n0.034806 0.819956 0.667557 H\n0.848035 0.924265 0.267477 H\n0.144306 0.817475 0.165261 H\n0.793591 0.799778 0.587655 H\n0.411697 0.798254 0.088754 H\n0.668122 0.456648 0.930135 H\n0.132946 0.539034 0.570040 H\n0.873512 0.458773 0.434656 H\n0.328717 0.543762 0.070453 H\n0.592433 0.201179 0.916124 H\n0.215432 0.199817 0.413535 H\n0.854480 0.182689 0.835193 H\n0.148424 0.071061 0.730141 H\n0.974571 0.179848 0.333569 H\n0.518543 0.039173 0.641146 H\n0.775180 0.006560 0.930151 H\n0.786701 0.071080 0.233156 H\n0.779183 0.995490 0.567036 H\n0.445084 0.043128 0.141907 H\n0.222657 0.002399 0.435920 H\n0.227929 0.996457 0.069037 H\n0.728332 0.933042 0.911005 O\n0.335951 0.931164 0.408837 O\n0.957376 0.837163 0.577508 O\n0.214056 0.775932 0.810255 O\n0.210291 0.833859 0.076401 O\n0.535882 0.734481 0.629990 O\n0.006578 0.774529 0.310517 O\n0.719948 0.684828 0.861153 O\n0.729406 0.731640 0.130130 O\n0.594771 0.681983 0.360661 O\n0.419408 0.560820 0.780404 O\n0.270215 0.574935 0.521758 O\n0.019813 0.558933 0.282647 O\n0.843547 0.425510 0.977803 O\n0.154881 0.575113 0.022373 O\n0.981996 0.442387 0.717580 O\n0.729152 0.426282 0.479905 O\n0.572440 0.441778 0.215691 O\n0.410508 0.316440 0.641497 O\n0.267595 0.270863 0.870788 O\n0.275614 0.315428 0.141121 O\n0.994905 0.224842 0.690166 O\n0.466306 0.269304 0.371360 O\n0.793291 0.164556 0.924705 O\n0.781739 0.226174 0.189089 O\n0.049645 0.164154 0.423602 O\n0.658090 0.068951 0.585590 O\n0.297165 0.998101 0.746689 O\n0.271131 0.070123 0.089277 O\n0.706111 0.999468 0.249571 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.7257475790110415,
"density_atomic": 0.11060853024528076,
"volume": 596.6990055255342,
"volume_molar": 5.444553640343613,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -392.66494584,
"energy_per_atom": -5.949468876363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.05494584,
"band_gap": 0.2648000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9940541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.478000Z",
"spacegroup": 9
}
]
}