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{
"id": "jvasp-94091",
"created_at": "2022-09-04T14:36:10.937948Z",
"updated_at": "2022-09-04T14:36:10.937972Z",
"structure_string": "Mg6 Ni1 W1\n1.0\n6.063876 0.177115 0.000000\n-2.878552 4.985798 0.000000\n0.000000 0.000000 4.749204\nMg Ni W\n6 1 1\ndirect\n0.647819 0.324725 0.250000 Mg\n0.647819 0.823095 0.250000 Mg\n0.331370 0.159901 0.749999 Mg\n0.331370 0.671470 0.749999 Mg\n0.876812 0.188406 0.749999 Mg\n0.853867 0.676935 0.749999 Mg\n0.166026 0.333013 0.250000 Ni\n0.144921 0.822460 0.250000 W\n",
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{
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"updated_at": "2022-09-04T14:36:32.218953Z",
"structure_string": "Y4 Mg2 Ni4\n1.0\n7.356540 0.000142 0.000000\n0.000141 7.356637 0.000000\n0.000000 0.000000 3.723050\nY Mg Ni\n4 2 4\ndirect\n0.172083 0.672082 0.500000 Y\n0.327925 0.172077 0.500000 Y\n0.672078 0.827919 0.500000 Y\n0.827921 0.327915 0.500000 Y\n0.000003 -0.000003 0.000000 Mg\n0.500001 0.499997 0.000000 Mg\n0.122121 0.377879 0.000000 Ni\n0.377877 0.877872 0.000000 Ni\n0.622130 0.122124 0.000000 Ni\n0.877878 0.622122 0.000000 Ni\n",
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{
"id": "jvasp-15204",
"created_at": "2022-09-04T14:36:31.902262Z",
"updated_at": "2022-09-04T14:36:31.902287Z",
"structure_string": "Y1 Mg1 Ni4\n1.0\n4.285152 0.000000 2.474034\n1.428384 4.040080 2.474034\n0.000000 0.000000 4.948067\nY Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Mg\n0.623847 0.623848 0.623848 Ni\n0.623848 0.128455 0.623848 Ni\n0.623847 0.623848 0.128455 Ni\n0.128454 0.623848 0.623848 Ni\n",
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"elements": [
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"density_atomic": 0.07004215220627515,
"volume": 85.66270183031946,
"volume_molar": 8.597880805068224,
"formula_full": "Y1 Mg1 Ni4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-80146",
"created_at": "2022-09-04T14:37:12.729267Z",
"updated_at": "2022-09-04T14:37:12.729293Z",
"structure_string": "Mg1 Zn1 Ni2\n1.0\n-8.465443 0.000001 -4.887525\n-5.529080 0.200238 -0.198404\n-4.759234 2.377691 -1.531817\nMg Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 -0.000001 -0.000000 Zn\n0.738110 -0.000002 -0.000000 Ni\n0.261891 -0.000001 -0.000000 Ni\n",
"nsites": 4,
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"formula_full": "Mg1 Zn1 Ni2",
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"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-108649",
"created_at": "2022-09-04T14:38:19.485603Z",
"updated_at": "2022-09-04T14:38:19.485631Z",
"structure_string": "Mg1 Zr1 Ni2\n1.0\n3.809401 -0.000000 2.199359\n1.269800 3.591538 2.199359\n-0.000000 -0.000000 4.398717\nMg Zr Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500001 Mg\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750001 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.426653257302,
"density_atomic": 0.06646558205937046,
"volume": 60.18152367080747,
"volume_molar": 9.060540167421863,
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-103137",
"created_at": "2022-09-04T14:36:57.788578Z",
"updated_at": "2022-09-04T14:36:57.788588Z",
"structure_string": "Na2 Mg2 N2\n1.0\n3.539131 0.000000 0.000000\n-1.769565 3.064979 0.000000\n0.000000 0.000000 8.736827\nNa Mg N\n2 2 2\ndirect\n0.666667 0.333334 0.754931 Na\n0.333332 0.666667 0.254931 Na\n-0.000001 -0.000000 0.529302 Mg\n0.000001 0.000000 0.029302 Mg\n0.333332 0.666668 0.560409 N\n0.666666 0.333333 0.060409 N\n",
"nsites": 6,
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"volume": 94.77152688875708,
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"formula_full": "Na2 Mg2 N2",
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"spacegroup": 186
},
{
"id": "jvasp-112730",
"created_at": "2022-09-04T14:38:41.215398Z",
"updated_at": "2022-09-04T14:38:41.215415Z",
"structure_string": "Mg4 Nb2 N6\n1.0\n5.227495 0.005799 2.236486\n1.576906 4.983986 2.236486\n0.006352 0.004658 5.740155\nMg Nb N\n4 2 6\ndirect\n0.754382 0.915862 0.077216 Mg\n0.084139 0.245620 0.422784 Mg\n0.245619 0.084140 0.922783 Mg\n0.915862 0.754381 0.577216 Mg\n0.410700 0.589301 0.750000 Nb\n0.589301 0.410700 0.250000 Nb\n0.096410 0.903591 0.750000 N\n0.903591 0.096410 0.250000 N\n0.729148 0.587464 0.424455 N\n0.412538 0.270853 0.075545 N\n0.270853 0.412538 0.575545 N\n0.587463 0.729148 0.924454 N\n",
"nsites": 12,
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"elements": [
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"N"
],
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"density_atomic": 0.08032591448650825,
"volume": 149.39138977391352,
"volume_molar": 7.497133146254431,
"formula_full": "Mg4 Nb2 N6",
"formula_reduced": "Mg2NbN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.360781208333333,
"spacegroup": 15
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{
"id": "jvasp-8290",
"created_at": "2022-09-04T14:37:05.814290Z",
"updated_at": "2022-09-04T14:37:05.814300Z",
"structure_string": "Mg1 Ni2 N2\n1.0\n3.495126 0.000000 0.000000\n0.000000 3.495069 0.000000\n0.000000 0.000000 5.145173\nMg Ni N\n1 2 2\ndirect\n0.000000 0.000000 0.250000 Mg\n0.500001 0.500000 0.980272 Ni\n0.500001 0.500000 0.519728 Ni\n0.500001 0.000000 0.496540 N\n0.000000 0.500000 0.003459 N\n",
"nsites": 5,
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"elements": [
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"density": 4.483587756947188,
"density_atomic": 0.0795520602535442,
"volume": 62.85192343308596,
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"formula_full": "Mg1 Ni2 N2",
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"spacegroup": 115
},
{
"id": "jvasp-95284",
"created_at": "2022-09-04T14:36:00.437065Z",
"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
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"elements": [
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"volume_molar": 7.155256702966398,
"formula_full": "Sr4 Mg4 P12 N20 O8",
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{
"id": "jvasp-113131",
"created_at": "2022-09-04T14:38:42.343476Z",
"updated_at": "2022-09-04T14:38:42.343504Z",
"structure_string": "Mg4 Os4 N8\n1.0\n5.428304 -0.000000 0.000000\n0.000000 6.692138 0.000000\n-0.000000 0.000000 5.512621\nMg Os N\n4 4 8\ndirect\n0.597201 0.877571 0.999494 Mg\n0.402798 0.122430 0.499494 Mg\n0.902798 0.377570 0.499494 Mg\n0.097202 0.622430 0.999494 Mg\n0.556185 0.342268 0.025330 Os\n0.443814 0.657732 0.525330 Os\n0.943814 0.842268 0.525330 Os\n0.056185 0.157732 0.025330 Os\n0.547357 0.397347 0.366696 N\n0.452642 0.602653 0.866696 N\n0.952642 0.897347 0.866696 N\n0.047357 0.102653 0.366696 N\n0.611158 0.883456 0.378480 N\n0.388841 0.116544 0.878480 N\n0.888841 0.383456 0.878480 N\n0.111158 0.616544 0.378480 N\n",
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"volume": 200.25675966225677,
"volume_molar": 7.5373399676725015,
"formula_full": "Mg4 Os4 N8",
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"spacegroup": 33
},
{
"id": "jvasp-9449",
"created_at": "2022-09-04T14:38:34.388280Z",
"updated_at": "2022-09-04T14:38:34.388306Z",
"structure_string": "Mg4 P2 N6\n1.0\n4.756938 0.000000 0.000000\n-0.000000 4.899256 -2.795555\n0.000000 0.004747 5.640727\nMg P N\n4 2 6\ndirect\n0.473065 0.829346 0.502393 Mg\n0.473065 0.502394 0.829345 Mg\n0.973065 0.170656 0.497608 Mg\n0.973065 0.497608 0.170655 Mg\n0.491359 0.162022 0.162021 P\n0.991359 0.837980 0.837979 P\n0.345122 0.889368 0.889367 N\n0.845122 0.110634 0.110633 N\n0.418645 0.162463 0.443828 N\n0.918645 0.837538 0.556172 N\n0.418645 0.443828 0.162463 N\n0.918645 0.556173 0.837538 N\n",
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],
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"volume": 131.52284770606352,
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"formula_full": "Mg4 P2 N6",
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"spacegroup": 36
},
{
"id": "jvasp-103141",
"created_at": "2022-09-04T14:37:02.204174Z",
"updated_at": "2022-09-04T14:37:02.204200Z",
"structure_string": "Mg2 Pd1 N2\n1.0\n2.963658 0.000162 -0.688126\n-3.123340 2.959191 -0.000000\n0.003340 0.003525 6.738652\nMg Pd N\n2 1 2\ndirect\n0.662010 0.331004 0.162166 Mg\n0.337992 0.668997 0.837833 Mg\n0.000001 0.000001 0.500000 Pd\n0.313585 0.156793 0.813401 N\n0.686416 0.843207 0.186598 N\n",
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],
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"formula_full": "Mg2 Pd1 N2",
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}
]
}