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{
"id": "jvasp-119365",
"created_at": "2022-09-04T14:38:31.487438Z",
"updated_at": "2022-09-04T14:38:31.487470Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.957417 -0.003439 2.829592\n1.641393 4.677801 2.829592\n-0.004855 -0.003439 5.708112\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123708 0.123707 0.123707 Li\n0.876294 0.876292 0.876291 Li\n0.500001 -0.000000 0.499999 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500000 0.499999 Fe\n0.261444 0.261443 0.261443 O\n0.712252 0.261584 0.261584 O\n0.261585 0.261584 0.712251 O\n0.261585 0.712251 0.261584 O\n0.738417 0.287748 0.738415 O\n0.738416 0.738415 0.287748 O\n0.287749 0.738415 0.738415 O\n0.738557 0.738556 0.738556 O\n",
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{
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"structure_string": "Be1 V1 Co2\n1.0\n0.000368 2.744929 2.744929\n2.744929 0.000368 2.744929\n2.744929 2.744929 0.000368\nBe V Co\n1 1 2\ndirect\n0.250006 0.250006 0.250006 Be\n0.749997 0.749997 0.749997 V\n0.500013 0.500013 0.500013 Co\n-0.000014 -0.000014 -0.000014 Co\n",
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"formula_full": "Be1 V1 Co2",
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{
"id": "jvasp-78471",
"created_at": "2022-09-04T14:37:11.030642Z",
"updated_at": "2022-09-04T14:37:11.030673Z",
"structure_string": "Mg1 Nb2\n1.0\n-1.453343 -2.517264 -0.000000\n1.453343 -2.517264 -0.000000\n-0.000000 -1.678175 7.822947\nMg Nb\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.222352 0.222352 0.332943 Nb\n0.777647 0.777647 0.667058 Nb\n",
"nsites": 3,
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"volume": 57.23968982454515,
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"formula_full": "Mg1 Nb2",
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"spacegroup": 166
},
{
"id": "jvasp-10049",
"created_at": "2022-09-04T14:37:32.525832Z",
"updated_at": "2022-09-04T14:37:32.525853Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n5.875983 -0.810780 -0.019680\n2.235835 5.494140 -0.019680\n2.687870 1.551843 4.389274\nMg Mo O\n2 4 8\ndirect\n0.125001 0.625000 0.624999 Mg\n0.625000 0.125000 0.624999 Mg\n0.100919 0.100919 -0.100919 Mo\n0.149081 0.149081 0.350918 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.625000 0.625000 Mo\n0.346951 0.346950 0.416065 O\n0.412646 0.854021 0.366666 O\n0.346951 0.346950 0.890035 O\n0.854021 0.412646 0.366666 O\n0.395980 0.837354 0.883333 O\n0.837355 0.395979 0.883333 O\n0.903050 0.903050 0.359965 O\n0.903050 0.903049 0.833934 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.1991551185768,
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"volume": 150.10243950416714,
"volume_molar": 6.456700136524851,
"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-77067",
"created_at": "2022-09-04T14:37:12.513796Z",
"updated_at": "2022-09-04T14:37:12.513825Z",
"structure_string": "Mn1 Cu1 Rh2\n1.0\n-7.733348 -0.000000 -4.464851\n-8.089566 0.155066 5.081838\n-5.347404 7.911072 0.332273\nMn Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Cu\n0.773062 0.000000 -0.000000 Rh\n0.226938 0.000000 -0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 0.90880851081613,
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"formula_full": "Mn1 Cu1 Rh2",
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"spacegroup": 71
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{
"id": "jvasp-117462",
"created_at": "2022-09-04T14:38:51.164104Z",
"updated_at": "2022-09-04T14:38:51.164125Z",
"structure_string": "Ba1 B2 P2\n1.0\n-1.979975 1.979975 5.292578\n1.979975 -1.979975 5.292578\n1.979975 1.979975 -5.292578\nBa B P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.749998 0.250000 0.499998 B\n0.250000 0.749998 0.499998 B\n0.680220 0.680220 0.000000 P\n0.319780 0.319780 0.000000 P\n",
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"volume": 82.99399531714344,
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"formula_full": "Ba1 B2 P2",
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},
{
"id": "jvasp-52816",
"created_at": "2022-09-04T14:35:58.539410Z",
"updated_at": "2022-09-04T14:35:58.539435Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 4.97144963192059,
"density_atomic": 0.08418677716434818,
"volume": 273.2020487623578,
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"formula_full": "Nd3 Al3 Si3 N2 O12",
"formula_reduced": "Nd3Al3Si3(NO6)2",
"formula_anonymous": "A2B3C3D3E12",
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"spacegroup": 5
},
{
"id": "jvasp-70409",
"created_at": "2022-09-04T14:36:05.024803Z",
"updated_at": "2022-09-04T14:36:05.024839Z",
"structure_string": "Be2 Re1 Se1\n1.0\n-1.703701 1.703701 4.329113\n1.703701 -1.703701 4.329113\n1.703701 1.703701 -4.329113\nBe Re Se\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Re\n0.750000 0.250000 0.500000 Se\n",
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],
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"density": 9.355853930881256,
"density_atomic": 0.07958190324085862,
"volume": 50.26268331248374,
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"formula_full": "Be2 Re1 Se1",
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"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-81528",
"created_at": "2022-09-04T14:37:13.626800Z",
"updated_at": "2022-09-04T14:37:13.626824Z",
"structure_string": "Mn1 Cu1 Rh2\n1.0\n-7.714816 0.000000 -4.454151\n-8.073973 0.154525 5.076229\n-5.335773 7.899321 0.333529\nMn Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Cu\n0.772678 0.000000 -0.000000 Rh\n0.227322 0.000000 -0.000000 Rh\n",
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"formula_full": "Mn1 Cu1 Rh2",
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"spacegroup": 71
},
{
"id": "jvasp-44667",
"created_at": "2022-09-04T14:38:06.268892Z",
"updated_at": "2022-09-04T14:38:06.268901Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n-0.020623 4.039537 4.039537\n4.039537 -0.020623 4.039537\n4.039537 4.039537 -0.020623\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123681 0.123681 0.123681 Li\n0.876320 0.876320 0.876320 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500001 0.500001 Fe\n0.261455 0.261455 0.261455 O\n0.712160 0.261579 0.261579 O\n0.261579 0.712160 0.261579 O\n0.261579 0.261579 0.712160 O\n0.738423 0.738423 0.287842 O\n0.738423 0.287842 0.738423 O\n0.287842 0.738423 0.738423 O\n0.738546 0.738546 0.738546 O\n",
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},
{
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"created_at": "2022-09-04T14:36:21.661672Z",
"updated_at": "2022-09-04T14:36:21.661698Z",
"structure_string": "Ti2 Fe2 P4 O16\n1.0\n0.000000 4.888121 -0.030594\n5.881626 0.000000 0.000000\n0.000000 -0.033294 -9.858214\nTi Fe P O\n2 2 4 16\ndirect\n0.552225 0.250000 0.227710 Ti\n0.447776 0.750000 0.772289 Ti\n0.053336 0.750000 0.271451 Fe\n0.946664 0.250000 0.728548 Fe\n0.588179 0.750000 0.092035 P\n0.126202 0.250000 0.407283 P\n0.873798 0.750000 0.592716 P\n0.411822 0.250000 0.907965 P\n0.272602 0.041304 0.835564 O\n0.272602 0.458696 0.835564 O\n0.719417 0.548736 0.665685 O\n0.719417 0.951265 0.665685 O\n0.177281 0.750000 0.632590 O\n0.158196 0.250000 0.559360 O\n0.841804 0.750000 0.440639 O\n0.727398 0.541304 0.164435 O\n0.280584 0.451265 0.334314 O\n0.280584 0.048736 0.334314 O\n0.720021 0.250000 0.889544 O\n0.727398 0.958697 0.164435 O\n0.279980 0.750000 0.110455 O\n0.340933 0.250000 0.060541 O\n0.822720 0.250000 0.367409 O\n0.659068 0.750000 0.939458 O\n",
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{
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"created_at": "2022-09-04T14:36:05.452604Z",
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"structure_string": "U2 Te2 N2\n1.0\n3.870132 -0.000000 0.000000\n0.000000 3.870132 0.000000\n-0.000000 -0.000000 8.408993\nU Te N\n2 2 2\ndirect\n0.500000 0.000000 0.139065 U\n0.000000 0.500000 0.860935 U\n0.500000 0.000000 0.658016 Te\n0.000000 0.500000 0.341983 Te\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
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}
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}