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{
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{
"id": "mp-7574",
"created_at": "2022-09-04T14:48:25.970325Z",
"structure_string": "Al2 B2 Mo2\n1.0\n1.613775 -7.014603 0.000000\n1.613775 7.014603 0.000000\n0.000000 0.000000 3.113223\nAl B Mo\n2 2 2\ndirect\n0.698490 0.301510 0.750000 Al\n0.301510 0.698490 0.250000 Al\n0.466654 0.533346 0.250000 B\n0.533346 0.466654 0.750000 B\n0.089402 0.910598 0.250000 Mo\n0.910598 0.089402 0.750000 Mo\n",
"nsites": 6,
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{
"id": "mp-981662",
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"structure_string": "Yb1 U3\n1.0\n4.425951 0.000000 0.000000\n0.000000 4.425951 0.000000\n0.000000 0.000000 4.425951\nYb U\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n",
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},
{
"id": "mp-1041075",
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"structure_string": "Mg4 Ni8 P8 O32\n1.0\n2.469815 8.532201 0.000000\n-2.469815 8.532201 0.000000\n0.000000 8.203609 14.139929\nMg Ni P O\n4 8 8 32\ndirect\n0.443023 0.855743 0.373449 Mg\n0.144257 0.556977 0.126551 Mg\n0.855743 0.443023 0.873449 Mg\n0.556977 0.144257 0.626551 Mg\n0.200443 0.603541 0.469315 Ni\n0.396459 0.799557 0.030685 Ni\n0.799557 0.396459 0.530685 Ni\n0.500000 0.000000 0.500000 Ni\n0.603541 0.200443 0.969315 Ni\n0.609836 0.390164 0.750000 Ni\n0.390164 0.609836 0.250000 Ni\n0.000000 0.500000 0.000000 Ni\n0.068783 0.510840 0.358145 P\n0.777345 0.178122 0.113433 P\n0.931217 0.489160 0.641855 P\n0.178122 0.777345 0.613433 P\n0.510840 0.068783 0.858145 P\n0.489160 0.931217 0.141855 P\n0.222655 0.821878 0.886567 P\n0.821878 0.222655 0.386567 P\n0.705025 0.813733 0.603391 O\n0.774433 0.408157 0.413458 O\n0.813733 0.705025 0.103391 O\n0.795050 0.359809 0.037066 O\n0.207009 0.338013 0.562433 O\n0.635973 0.263563 0.210027 O\n0.640191 0.204950 0.462934 O\n0.858841 0.089467 0.610703 O\n0.204950 0.640191 0.962934 O\n0.591843 0.225567 0.086542 O\n0.845680 0.391580 0.642406 O\n0.592794 0.003283 0.764571 O\n0.225567 0.591843 0.586542 O\n0.089467 0.858841 0.110703 O\n0.294975 0.186267 0.396609 O\n0.154320 0.608420 0.357594 O\n0.003283 0.592794 0.264571 O\n0.359809 0.795050 0.537066 O\n0.391580 0.845680 0.142406 O\n0.407206 0.996717 0.235429 O\n0.910533 0.141159 0.889297 O\n0.338013 0.207009 0.062433 O\n0.141159 0.910533 0.389297 O\n0.263563 0.635973 0.710027 O\n0.408157 0.774433 0.913458 O\n0.186267 0.294975 0.896609 O\n0.996717 0.407206 0.735429 O\n0.661987 0.792991 0.937567 O\n0.792991 0.661987 0.437567 O\n0.736437 0.364027 0.289973 O\n0.364027 0.736437 0.789973 O\n0.608420 0.154320 0.857594 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.696290515504539,
"density_atomic": 0.08725706831562523,
"volume": 595.9402602423705,
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"formula_full": "Mg4 Ni8 P8 O32",
"formula_reduced": "MgNi2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -377.77635343,
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"updated_at": "2021-11-28T01:39:34.650000Z",
"spacegroup": 15
},
{
"id": "mp-1225972",
"created_at": "2022-09-04T14:48:25.954124Z",
"structure_string": "Er8 Mn3 Mo5 O28\n1.0\n3.757640 6.442340 0.000000\n-3.757640 6.442340 0.000000\n0.000000 2.099398 11.441948\nEr Mn Mo O\n8 3 5 28\ndirect\n0.738569 0.506494 0.243016 Er\n0.493506 0.261431 0.756984 Er\n0.254384 0.505253 0.250243 Er\n0.494747 0.745616 0.749757 Er\n0.012559 0.752410 0.725753 Er\n0.247590 0.987441 0.274247 Er\n0.996319 0.243507 0.785210 Er\n0.756493 0.003681 0.214790 Er\n0.578260 0.421740 0.000000 Mn\n0.409404 0.590596 0.500000 Mn\n0.140348 0.859652 0.000000 Mn\n0.863680 0.634922 0.495541 Mo\n0.365078 0.136320 0.504459 Mo\n0.127902 0.370577 0.009745 Mo\n0.629423 0.872098 0.990255 Mo\n0.858998 0.141002 0.500000 Mo\n0.826406 0.559193 0.042058 O\n0.440807 0.173594 0.957942 O\n0.174152 0.439368 0.460486 O\n0.560632 0.825848 0.539514 O\n0.952490 0.832926 0.530372 O\n0.167074 0.047510 0.469628 O\n0.060238 0.167002 0.978027 O\n0.832998 0.939762 0.021973 O\n0.117815 0.852750 0.169102 O\n0.147250 0.882185 0.830897 O\n0.873257 0.134943 0.333798 O\n0.865057 0.126743 0.666202 O\n0.761844 0.445103 0.462667 O\n0.554897 0.238156 0.537333 O\n0.238008 0.544522 0.038213 O\n0.455478 0.761992 0.961787 O\n0.453005 0.123077 0.339666 O\n0.876923 0.546995 0.660334 O\n0.555317 0.866493 0.166219 O\n0.133507 0.444683 0.833781 O\n0.877452 0.692915 0.323203 O\n0.307085 0.122548 0.676797 O\n0.109424 0.314124 0.190849 O\n0.685876 0.890576 0.809151 O\n0.651599 0.408446 0.829042 O\n0.591554 0.348401 0.170958 O\n0.353877 0.591284 0.672257 O\n0.408716 0.646123 0.327743 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Mn",
"Mo",
"O"
],
"chemical_system": "Er-Mn-Mo-O",
"density": 7.285650516835797,
"density_atomic": 0.07942622093730263,
"volume": 553.9732279939727,
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"formula_full": "Er8 Mn3 Mo5 O28",
"formula_reduced": "Er8Mn3Mo5O28",
"formula_anonymous": "A3B5C8D28",
"energy": -388.33477634,
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"updated_at": "2021-11-28T01:39:34.846000Z",
"spacegroup": 5
},
{
"id": "mp-1246185",
"created_at": "2022-09-04T14:48:25.952785Z",
"structure_string": "Rb16 Ir16 N32\n1.0\n5.829181 0.000000 0.000000\n0.000000 11.733554 0.000000\n0.000000 0.000000 17.244201\nRb Ir N\n16 16 32\ndirect\n0.249289 0.010994 0.437327 Rb\n0.749289 0.489006 0.562673 Rb\n0.750711 0.510994 0.062673 Rb\n0.250711 0.989006 0.937327 Rb\n0.750711 0.989006 0.562673 Rb\n0.250711 0.510994 0.437327 Rb\n0.249289 0.489006 0.937327 Rb\n0.749289 0.010994 0.062673 Rb\n0.325369 0.261734 0.314165 Rb\n0.825369 0.238266 0.685835 Rb\n0.674631 0.761734 0.185835 Rb\n0.174631 0.738266 0.814165 Rb\n0.674631 0.738266 0.685835 Rb\n0.174631 0.761734 0.314165 Rb\n0.325369 0.238266 0.814165 Rb\n0.825369 0.261734 0.185835 Rb\n0.752193 0.010357 0.310676 Ir\n0.252193 0.489643 0.689324 Ir\n0.247807 0.510357 0.189324 Ir\n0.747807 0.989643 0.810676 Ir\n0.247807 0.989643 0.689324 Ir\n0.747807 0.510357 0.310676 Ir\n0.752193 0.489643 0.810676 Ir\n0.252193 0.010357 0.189324 Ir\n0.804658 0.259918 0.435858 Ir\n0.304658 0.240082 0.564142 Ir\n0.195342 0.759918 0.064142 Ir\n0.695342 0.740082 0.935858 Ir\n0.195342 0.740082 0.564142 Ir\n0.695342 0.759918 0.435858 Ir\n0.804658 0.240082 0.935858 Ir\n0.304658 0.259918 0.064142 Ir\n0.076898 0.291117 0.492768 N\n0.576898 0.208883 0.507232 N\n0.923102 0.791117 0.007232 N\n0.423102 0.708883 0.992768 N\n0.923102 0.708883 0.507232 N\n0.423102 0.791117 0.492768 N\n0.076898 0.208883 0.992768 N\n0.576898 0.291117 0.007232 N\n0.702643 0.404592 0.393789 N\n0.202643 0.095408 0.606211 N\n0.297357 0.904592 0.106211 N\n0.797357 0.595408 0.893789 N\n0.297357 0.595408 0.606211 N\n0.797357 0.904592 0.393789 N\n0.702643 0.095408 0.893789 N\n0.202643 0.404592 0.106211 N\n0.825793 0.157288 0.349770 N\n0.325793 0.342712 0.650230 N\n0.174207 0.657288 0.150230 N\n0.674207 0.842712 0.849770 N\n0.174207 0.842712 0.650230 N\n0.674207 0.657288 0.349770 N\n0.825793 0.342712 0.849770 N\n0.325793 0.157288 0.150230 N\n0.559116 0.481200 0.221534 N\n0.059116 0.018800 0.778466 N\n0.440884 0.981200 0.278466 N\n0.940884 0.518800 0.721534 N\n0.440884 0.518800 0.778466 N\n0.940884 0.981200 0.221534 N\n0.559116 0.018800 0.721534 N\n0.059116 0.481200 0.278466 N\n",
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"elements": [
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],
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"density": 6.8862338718326885,
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"volume": 1179.451788916259,
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"formula_full": "Rb16 Ir16 N32",
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"energy": -412.13504731,
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{
"id": "mp-556802",
"created_at": "2022-09-04T14:48:25.948299Z",
"structure_string": "Na4 Sr4 Fe4 F24\n1.0\n5.473595 0.000000 0.000000\n0.000000 9.467979 0.000000\n0.000000 0.000000 10.518445\nNa Sr Fe F\n4 4 4 24\ndirect\n0.042744 0.647407 0.084273 Na\n0.542744 0.852593 0.915727 Na\n0.457256 0.352593 0.584273 Na\n0.957256 0.147407 0.415727 Na\n0.493040 0.815161 0.323270 Sr\n0.506960 0.315161 0.176730 Sr\n0.006960 0.184839 0.823270 Sr\n0.993040 0.684839 0.676730 Sr\n0.036837 0.000760 0.126303 Fe\n0.536837 0.499240 0.873697 Fe\n0.963163 0.500760 0.373697 Fe\n0.463163 0.999240 0.626303 Fe\n0.210092 0.622529 0.295789 F\n0.140300 0.496107 0.534494 F\n0.788405 0.643289 0.913053 F\n0.711595 0.356711 0.413053 F\n0.859700 0.996107 0.965506 F\n0.781096 0.659477 0.451664 F\n0.341298 0.661534 0.817603 F\n0.158702 0.338466 0.317603 F\n0.640300 0.003893 0.465506 F\n0.359700 0.503893 0.034494 F\n0.219392 0.021153 0.285573 F\n0.281096 0.840523 0.548336 F\n0.218904 0.159477 0.048336 F\n0.780608 0.521153 0.214427 F\n0.718904 0.340523 0.951664 F\n0.280608 0.978847 0.785573 F\n0.719392 0.478847 0.714427 F\n0.789908 0.122529 0.204211 F\n0.211595 0.143289 0.586947 F\n0.289908 0.377471 0.795789 F\n0.288405 0.856711 0.086947 F\n0.710092 0.877471 0.704211 F\n0.658702 0.161534 0.682397 F\n0.841298 0.838466 0.182397 F\n",
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],
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"volume": 545.1066579152825,
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"formula_full": "Na4 Sr4 Fe4 F24",
"formula_reduced": "NaSrFeF6",
"formula_anonymous": "ABCD6",
"energy": -210.28213693,
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"spacegroup": 19
},
{
"id": "mp-1026470",
"created_at": "2022-09-04T14:48:25.946981Z",
"structure_string": "Hf1 Mg14 Cr1\n1.0\n6.346770 -0.000000 -0.000000\n-3.173385 5.496463 -0.000000\n0.000000 0.000000 10.150449\nHf Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.166678 0.833339 0.125000 Mg\n0.172094 0.836047 0.625000 Mg\n0.666661 0.333322 0.125000 Mg\n0.663953 0.327906 0.625000 Mg\n0.666661 0.833339 0.125000 Mg\n0.663953 0.836047 0.625000 Mg\n0.329462 0.170538 0.373611 Mg\n0.329462 0.170538 0.876389 Mg\n0.329462 0.658925 0.373611 Mg\n0.329462 0.658925 0.876389 Mg\n0.841075 0.170538 0.373611 Mg\n0.841075 0.170538 0.876389 Mg\n0.833333 0.666667 0.377412 Mg\n0.833333 0.666667 0.872588 Mg\n0.166667 0.333333 0.125000 Cr\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.6765683406576537,
"density_atomic": 0.04518545503207494,
"volume": 354.0962459854036,
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"formula_full": "Hf1 Mg14 Cr1",
"formula_reduced": "HfMg14Cr",
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"energy": -40.06871995,
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},
{
"id": "mp-1247089",
"created_at": "2022-09-04T14:48:25.942075Z",
"structure_string": "Mg2 Mn2 W2 S8\n1.0\n5.951095 -0.002213 3.431785\n1.839552 6.140431 3.677111\n-0.298034 0.090449 7.378917\nMg Mn W S\n2 2 2 8\ndirect\n0.861784 0.886935 0.885784 Mg\n0.104437 0.147151 0.146214 Mg\n0.511636 0.497813 0.978689 Mn\n0.512699 0.976869 0.497156 Mn\n0.450159 0.501355 0.501166 W\n0.047846 0.501243 0.501039 W\n0.770874 0.725865 0.726086 S\n0.261478 0.228831 0.748655 S\n0.261265 0.749033 0.228879 S\n0.694093 0.275159 0.275970 S\n0.745906 0.289554 0.718940 S\n0.275478 0.726348 0.726590 S\n0.255889 0.275335 0.276005 S\n0.746462 0.718504 0.288828 S\n",
"nsites": 14,
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"volume": 274.54705797724847,
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"formula_full": "Mg2 Mn2 W2 S8",
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"energy": -94.26736691,
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{
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