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{
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{
"id": "mp-1048742",
"created_at": "2022-09-04T14:47:21.031412Z",
"structure_string": "Sr4 Y4 Ni4 O14\n1.0\n-2.754547 2.765756 12.008605\n2.754547 -2.765756 12.008605\n2.754547 2.765756 -12.008605\nSr Y Ni O\n4 4 4 14\ndirect\n0.852279 0.835501 0.965103 Sr\n0.147721 0.112823 0.983222 Sr\n0.629602 0.612823 0.965103 Sr\n0.370398 0.335501 0.983222 Sr\n0.500000 0.471942 0.971942 Y\n0.000000 0.971942 0.971942 Y\n0.204332 0.767645 0.471977 Y\n0.795668 0.267645 0.563313 Y\n0.922883 0.392764 0.469905 Ni\n0.077117 0.547022 0.469881 Ni\n0.577141 0.047022 0.469905 Ni\n0.422859 0.892764 0.469881 Ni\n0.819560 0.668622 0.988182 O\n0.180440 0.168622 0.849062 O\n0.702170 0.671178 0.492400 O\n0.297830 0.790230 0.969008 O\n0.321222 0.290230 0.492400 O\n0.678778 0.171178 0.969008 O\n0.177387 0.146436 0.447672 O\n0.822613 0.270285 0.969049 O\n0.801236 0.770285 0.447672 O\n0.198764 0.646436 0.969049 O\n0.361435 0.789840 0.477150 O\n0.638565 0.115715 0.428405 O\n0.187310 0.615715 0.477150 O\n0.812690 0.289840 0.428405 O\n",
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},
{
"id": "mp-1210866",
"created_at": "2022-09-04T14:47:21.032585Z",
"structure_string": "Li2 V2 Cd2 F12\n1.0\n2.617218 -4.533155 0.000000\n2.617218 4.533155 0.000000\n0.000000 0.000000 9.683692\nLi V Cd F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.652996 0.012743 0.636815 F\n0.347004 0.987257 0.363185 F\n0.987257 0.640253 0.636815 F\n0.652996 0.640253 0.863185 F\n0.012743 0.359747 0.363185 F\n0.347004 0.359747 0.136815 F\n0.359747 0.347004 0.636815 F\n0.987257 0.347004 0.863185 F\n0.640253 0.652996 0.363185 F\n0.012743 0.652996 0.136815 F\n0.359747 0.012743 0.863185 F\n0.640253 0.987257 0.136815 F\n",
"nsites": 18,
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"elements": [
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"V",
"Cd",
"F"
],
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"density_atomic": 0.07833594271322117,
"volume": 229.77957980152124,
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"formula_full": "Li2 V2 Cd2 F12",
"formula_reduced": "LiVCdF6",
"formula_anonymous": "ABCD6",
"energy": -100.49726279,
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"updated_at": "2021-11-28T01:38:06.758000Z",
"spacegroup": 163
},
{
"id": "mp-1216537",
"created_at": "2022-09-04T14:47:21.034854Z",
"structure_string": "V2 C1 N1\n1.0\n2.924854 0.000000 0.000000\n0.000000 2.924854 0.000000\n0.000000 0.000000 4.154902\nV C N\n2 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 N\n",
"nsites": 4,
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"elements": [
"V",
"C",
"N"
],
"chemical_system": "C-N-V",
"density": 5.9751915315088295,
"density_atomic": 0.11253583095327695,
"volume": 35.544234810517686,
"volume_molar": 5.351309630885735,
"formula_full": "V2 C1 N1",
"formula_reduced": "V2CN",
"formula_anonymous": "ABC2",
"energy": -38.87426627,
"energy_per_atom": -9.7185665675,
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"updated_at": "2021-11-28T01:38:04.781000Z",
"spacegroup": 123
},
{
"id": "mp-865080",
"created_at": "2022-09-04T14:47:21.040057Z",
"structure_string": "Na1 Ce1 Au2\n1.0\n0.000000 3.608377 3.608377\n3.608377 0.000000 3.608377\n3.608377 3.608377 0.000000\nNa Ce Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"Ce",
"Au"
],
"chemical_system": "Au-Ce-Na",
"density": 9.84393900839368,
"density_atomic": 0.042569081324216836,
"volume": 93.96491245688375,
"volume_molar": 14.146748232910783,
"formula_full": "Na1 Ce1 Au2",
"formula_reduced": "NaCeAu2",
"formula_anonymous": "ABC2",
"energy": -15.81759516,
"energy_per_atom": -3.95439879,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:07.134000Z",
"spacegroup": 225
},
{
"id": "mp-1187825",
"created_at": "2022-09-04T14:47:21.044101Z",
"structure_string": "Yb5 Mg1\n1.0\n1.896789 -9.622494 0.000000\n1.896789 9.622494 0.000000\n0.000000 0.000000 6.087787\nYb Mg\n5 1\ndirect\n0.998383 0.001617 0.000000 Yb\n0.327586 0.672414 0.000000 Yb\n0.667544 0.332456 0.000000 Yb\n0.438042 0.561958 0.500000 Yb\n0.121123 0.878877 0.500000 Yb\n0.780654 0.219346 0.500000 Mg\n",
"nsites": 6,
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"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 6.646628037226547,
"density_atomic": 0.026999463499388927,
"volume": 222.22663795285402,
"volume_molar": 22.30466823956075,
"formula_full": "Yb5 Mg1",
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"formula_anonymous": "AB5",
"energy": -9.19848614,
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"updated_at": "2021-11-28T01:38:03.522000Z",
"spacegroup": 38
},
{
"id": "mp-1198837",
"created_at": "2022-09-04T14:47:21.047431Z",
"structure_string": "Mn2 Te4 H40 C8 N8\n1.0\n0.000000 -6.547749 0.000000\n-9.004821 3.273874 0.000000\n3.290525 0.000000 -11.897855\nMn Te H C N\n2 4 40 8 8\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.172548 0.870967 0.792779 Te\n0.301582 0.129033 0.707221 Te\n0.827452 0.129033 0.207221 Te\n0.698418 0.870967 0.292779 Te\n0.660370 0.114723 0.828734 H\n0.545647 0.885277 0.671266 H\n0.339630 0.885277 0.171266 H\n0.454353 0.114723 0.328734 H\n0.853995 0.064732 0.876242 H\n0.789263 0.935268 0.623758 H\n0.146005 0.935268 0.123758 H\n0.210737 0.064732 0.376242 H\n0.959148 0.315033 0.029661 H\n0.644115 0.684967 0.470339 H\n0.040852 0.684967 0.970339 H\n0.355885 0.315033 0.529661 H\n0.786488 0.361397 0.943305 H\n0.425091 0.638603 0.556695 H\n0.213512 0.638603 0.056695 H\n0.574909 0.361397 0.443305 H\n0.024032 0.329189 0.890823 H\n0.694843 0.670811 0.609177 H\n0.975968 0.670811 0.109177 H\n0.305157 0.329189 0.390823 H\n0.782340 0.846819 0.937583 H\n0.935522 0.153181 0.562417 H\n0.217660 0.153181 0.062417 H\n0.064478 0.846819 0.437583 H\n0.643881 0.781677 0.036115 H\n0.862204 0.218323 0.463885 H\n0.356119 0.218323 0.963885 H\n0.137796 0.781677 0.536115 H\n0.512382 0.661495 0.791030 H\n0.850888 0.338505 0.708970 H\n0.487618 0.338505 0.208970 H\n0.149112 0.661495 0.291030 H\n0.630391 0.571374 0.870623 H\n0.059017 0.428626 0.629377 H\n0.369609 0.428626 0.129377 H\n0.940983 0.571374 0.370623 H\n0.368023 0.581132 0.895748 H\n0.786891 0.418868 0.604252 H\n0.631977 0.418868 0.104252 H\n0.213109 0.581132 0.395748 H\n0.890079 0.292341 0.943047 C\n0.597738 0.707660 0.556953 C\n0.109921 0.707660 0.056953 C\n0.402262 0.292340 0.443047 C\n0.530366 0.644099 0.874545 C\n0.886267 0.355901 0.625455 C\n0.469634 0.355901 0.125455 C\n0.113733 0.644099 0.374545 C\n0.754955 0.127640 0.900112 N\n0.627315 0.872360 0.599888 N\n0.245045 0.872360 0.099888 N\n0.372685 0.127640 0.400112 N\n0.626372 0.795871 0.957160 N\n0.830501 0.204129 0.542840 N\n0.373628 0.204129 0.042840 N\n0.169499 0.795871 0.457160 N\n",
"nsites": 62,
"nelements": 5,
"elements": [
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"Te",
"H",
"C",
"N"
],
"chemical_system": "C-H-Mn-N-Te",
"density": 2.0563620603389734,
"density_atomic": 0.0883803893599788,
"volume": 701.5130896003429,
"volume_molar": 6.813888017025415,
"formula_full": "Mn2 Te4 H40 C8 N8",
"formula_reduced": "MnTe2H20(CN)4",
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"energy": -323.6933647,
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"updated_at": "2021-11-28T01:38:08.027000Z",
"spacegroup": 15
},
{
"id": "mp-1209837",
"created_at": "2022-09-04T14:47:21.053916Z",
"structure_string": "Sr2 Ca49 Mo12 N56 O3\n1.0\n10.633694 0.000000 0.000000\n-4.271962 11.687607 0.000000\n-1.496639 -4.245445 15.367654\nSr Ca Mo N O\n2 49 12 56 3\ndirect\n0.568537 0.139977 0.659413 Sr\n0.431463 0.860023 0.340587 Sr\n0.511961 0.449923 0.199961 Ca\n0.488039 0.550077 0.800039 Ca\n0.590296 0.198049 0.255211 Ca\n0.409704 0.801951 0.744789 Ca\n0.181062 0.521177 0.670932 Ca\n0.818938 0.478823 0.329068 Ca\n0.254696 0.272572 0.706441 Ca\n0.745304 0.727428 0.293559 Ca\n0.137181 0.594432 0.254813 Ca\n0.862819 0.405568 0.745187 Ca\n0.438246 0.675075 0.153785 Ca\n0.561754 0.324925 0.846215 Ca\n0.213634 0.364185 0.284318 Ca\n0.786366 0.635815 0.715682 Ca\n0.062852 0.824463 0.218012 Ca\n0.937148 0.175537 0.781988 Ca\n0.235967 0.306617 0.494796 Ca\n0.764033 0.693383 0.505204 Ca\n0.898681 0.307279 0.169139 Ca\n0.101319 0.692721 0.830861 Ca\n0.657612 0.012078 0.065283 Ca\n0.342388 0.987922 0.934717 Ca\n0.531214 0.382028 0.414951 Ca\n0.468786 0.617972 0.585049 Ca\n0.981373 0.070336 0.179950 Ca\n0.018627 0.929664 0.820050 Ca\n0.141905 0.641529 0.052347 Ca\n0.858095 0.358471 0.947653 Ca\n0.357725 0.923485 0.145070 Ca\n0.642275 0.076515 0.854930 Ca\n0.040824 0.893428 0.021446 Ca\n0.959176 0.106572 0.978554 Ca\n0.150082 0.543065 0.459222 Ca\n0.849918 0.456935 0.540778 Ca\n0.281803 0.170520 0.097046 Ca\n0.718197 0.829480 0.902954 Ca\n0.806162 0.543956 0.124924 Ca\n0.193838 0.456044 0.875076 Ca\n0.095696 0.730717 0.627325 Ca\n0.904304 0.269283 0.372675 Ca\n0.307382 0.036247 0.474374 Ca\n0.692618 0.963754 0.525626 Ca\n0.262008 0.219616 0.904029 Ca\n0.737992 0.780384 0.095971 Ca\n0.619963 0.162670 0.454170 Ca\n0.380037 0.837330 0.545830 Ca\n0.967244 0.024113 0.401967 Ca\n0.032756 0.975887 0.598033 Ca\n0.500000 0.500000 0.000000 Ca\n0.271605 0.014070 0.737444 Mo\n0.728395 0.985930 0.262556 Mo\n0.471358 0.602330 0.384002 Mo\n0.528642 0.397670 0.615998 Mo\n0.279804 0.120399 0.283664 Mo\n0.720196 0.879601 0.716336 Mo\n0.590555 0.243434 0.069429 Mo\n0.409445 0.756566 0.930571 Mo\n0.021898 0.741782 0.406884 Mo\n0.978102 0.258218 0.593116 Mo\n0.126780 0.381788 0.055416 Mo\n0.873220 0.618212 0.944584 Mo\n0.729648 0.023057 0.383034 N\n0.270352 0.976943 0.616966 N\n0.718486 0.324652 0.395058 N\n0.281514 0.675348 0.604942 N\n0.209829 0.797041 0.411390 N\n0.790171 0.202959 0.588610 N\n0.794021 0.127214 0.225125 N\n0.205979 0.872786 0.774876 N\n0.053076 0.293031 0.936153 N\n0.946924 0.706969 0.063847 N\n0.716930 0.199795 0.005725 N\n0.283070 0.800205 0.994275 N\n0.028523 0.422243 0.311348 N\n0.971477 0.577757 0.688652 N\n0.401271 0.059270 0.328317 N\n0.598729 0.940730 0.671683 N\n0.356119 0.483229 0.430583 N\n0.643881 0.516771 0.569417 N\n0.452729 0.249583 0.531423 N\n0.547271 0.750417 0.468577 N\n0.630499 0.614048 0.152842 N\n0.369501 0.385952 0.847158 N\n0.157750 0.153317 0.355952 N\n0.842250 0.846683 0.644048 N\n0.486056 0.102910 0.097121 N\n0.513944 0.897090 0.902879 N\n0.058068 0.146696 0.552867 N\n0.941932 0.853304 0.447133 N\n0.285982 0.502300 0.049142 N\n0.714018 0.497700 0.950858 N\n0.690072 0.356865 0.177097 N\n0.309928 0.643135 0.822903 N\n0.152211 0.044157 0.957914 N\n0.847789 0.955843 0.042086 N\n0.378913 0.441223 0.641554 N\n0.621087 0.558777 0.358446 N\n0.142119 0.087560 0.753471 N\n0.857881 0.912440 0.246529 N\n0.440644 0.112979 0.807544 N\n0.559356 0.887021 0.192456 N\n0.462041 0.297282 0.023391 N\n0.537959 0.702718 0.976609 N\n0.374896 0.599583 0.278810 N\n0.625104 0.400417 0.721190 N\n0.039317 0.372362 0.528017 N\n0.960683 0.627638 0.471983 N\n0.178055 0.010215 0.173938 N\n0.821945 0.989785 0.826062 N\n0.059667 0.333990 0.713630 N\n0.940333 0.666010 0.286370 N\n0.113658 0.268947 0.123212 N\n0.886342 0.731053 0.876788 N\n0.383153 0.262622 0.258418 N\n0.616847 0.737378 0.741582 N\n0.009607 0.458510 0.094355 N\n0.990393 0.541490 0.905645 N\n0.237516 0.756864 0.192968 O\n0.762484 0.243136 0.807032 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 122,
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"elements": [
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],
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"density": 3.5843888735517075,
"density_atomic": 0.06387670392656805,
"volume": 1909.9294813372,
"volume_molar": 9.427757523185583,
"formula_full": "Sr2 Ca49 Mo12 N56 O3",
"formula_reduced": "Sr2Ca49Mo12N56O3",
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"energy": -847.1442183300001,
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"spacegroup": 2
},
{
"id": "mp-1046464",
"created_at": "2022-09-04T14:47:21.056361Z",
"structure_string": "Ba2 Mn4 Tl2 O12\n1.0\n3.722438 0.000000 0.000000\n-0.004392 3.722402 0.000000\n-1.712599 -1.552991 24.004288\nBa Mn Tl O\n2 4 2 12\ndirect\n0.164034 0.157740 0.322084 Ba\n0.833514 0.826155 0.678083 Ba\n0.532548 0.522794 0.071841 Mn\n0.379628 0.366501 0.777104 Mn\n0.618562 0.614267 0.223101 Mn\n0.455615 0.484579 0.922281 Mn\n0.721864 0.716781 0.449811 Tl\n0.269805 0.265108 0.550690 Tl\n0.871770 0.361895 0.760051 O\n0.043933 0.538000 0.085469 O\n0.240623 0.233125 0.462950 O\n0.446623 0.977404 0.903052 O\n0.775524 0.765867 0.537662 O\n0.626431 0.121631 0.240974 O\n0.126620 0.621563 0.240880 O\n0.313749 0.307407 0.635614 O\n0.370866 0.859518 0.758145 O\n0.557639 0.029075 0.081259 O\n0.964012 0.489826 0.940674 O\n0.684454 0.678144 0.364875 O\n",
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],
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"density": 5.467506509469142,
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"volume": 332.6132720347173,
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"formula_full": "Ba2 Mn4 Tl2 O12",
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