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{
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{
"id": "mp-571433",
"created_at": "2022-09-04T14:39:50.005514Z",
"structure_string": "Na2 B2 C8 N8\n1.0\n0.000000 5.938551 5.938551\n5.938551 0.000000 5.938551\n5.938551 5.938551 0.000000\nNa B C N\n2 2 8 8\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.731609 0.422797 0.422797 C\n0.518391 0.827203 0.827203 C\n0.827203 0.827203 0.518391 C\n0.827203 0.518391 0.827203 C\n0.422797 0.422797 0.731609 C\n0.827203 0.827203 0.827203 C\n0.422797 0.422797 0.422797 C\n0.422797 0.731609 0.422797 C\n0.883767 0.883767 0.348700 N\n0.883767 0.883767 0.883767 N\n0.366233 0.901300 0.366233 N\n0.366233 0.366233 0.366233 N\n0.883767 0.348700 0.883767 N\n0.901300 0.366233 0.366233 N\n0.366233 0.366233 0.901300 N\n0.348700 0.883767 0.883767 N\n",
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"spacegroup": 227
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{
"id": "mp-862291",
"created_at": "2022-09-04T14:40:01.774861Z",
"structure_string": "Be1 Ga1 Rh2\n1.0\n0.000000 2.926984 2.926984\n2.926984 0.000000 2.926984\n2.926984 2.926984 0.000000\nBe Ga Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"elements": [
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"Ga",
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"density": 9.421299697916375,
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"volume": 50.15232150691187,
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"updated_at": "2021-11-28T01:34:44.249000Z",
"spacegroup": 225
},
{
"id": "mp-1185637",
"created_at": "2022-09-04T14:40:01.787856Z",
"structure_string": "Mg149 Sn1\n1.0\n13.798687 -7.966681 0.000000\n-0.000000 15.933360 -0.000000\n-0.000000 0.000000 15.547934\nMg Sn\n149 1\ndirect\n0.201597 0.000960 -0.000000 Mg\n0.799364 0.000960 -0.000000 Mg\n0.400012 0.200007 -0.000000 Mg\n0.799993 0.200007 -0.000000 Mg\n0.600004 0.200007 -0.000000 Mg\n0.999039 0.200636 -0.000000 Mg\n0.201597 0.200637 -0.000000 Mg\n0.199558 0.399118 -0.000000 Mg\n0.799993 0.399996 -0.000000 Mg\n0.600004 0.399996 -0.000000 Mg\n0.400348 0.400451 -0.000000 Mg\n0.000104 0.400451 -0.000000 Mg\n0.599549 0.599653 -0.000000 Mg\n0.000104 0.599653 -0.000000 Mg\n0.199909 0.599954 -0.000000 Mg\n0.400046 0.599954 -0.000000 Mg\n0.799993 0.599988 -0.000000 Mg\n0.999039 0.798403 -0.000000 Mg\n0.799364 0.798404 -0.000000 Mg\n0.400046 0.800091 -0.000000 Mg\n0.600881 0.800441 -0.000000 Mg\n0.199558 0.800441 -0.000000 Mg\n0.599549 0.999897 -0.000000 Mg\n0.400348 0.999897 -0.000000 Mg\n0.066341 0.332897 0.166259 Mg\n0.266556 0.332897 0.166259 Mg\n0.066341 0.733444 0.166259 Mg\n0.667103 0.733444 0.166259 Mg\n0.667103 0.933659 0.166259 Mg\n0.266556 0.933659 0.166259 Mg\n0.466797 0.133322 0.166421 Mg\n0.666524 0.133322 0.166421 Mg\n0.466797 0.333476 0.166421 Mg\n0.866678 0.333476 0.166421 Mg\n0.666524 0.533203 0.166421 Mg\n0.866678 0.533203 0.166421 Mg\n0.666667 0.333333 0.166603 Mg\n0.266541 0.533081 0.166521 Mg\n0.466919 0.733459 0.166521 Mg\n0.266541 0.733460 0.166521 Mg\n0.466611 0.533389 0.166464 Mg\n0.066777 0.533389 0.166464 Mg\n0.466611 0.933223 0.166464 Mg\n0.866303 0.133697 0.167249 Mg\n0.267395 0.133697 0.167249 Mg\n0.866303 0.732605 0.167249 Mg\n0.066838 0.133676 0.167824 Mg\n0.866324 0.933162 0.167824 Mg\n0.066838 0.933162 0.167824 Mg\n0.199914 0.399827 0.332934 Mg\n0.600173 0.800086 0.332934 Mg\n0.199914 0.800086 0.332934 Mg\n0.399892 0.999994 0.333148 Mg\n0.600102 0.999995 0.333148 Mg\n0.000005 0.399898 0.333148 Mg\n0.399892 0.399898 0.333148 Mg\n0.000005 0.600108 0.333148 Mg\n0.600102 0.600108 0.333148 Mg\n0.600024 0.200047 0.333063 Mg\n0.600024 0.399976 0.333063 Mg\n0.799953 0.399977 0.333063 Mg\n-0.000000 0.000000 0.333517 Mg\n0.400118 0.200059 0.333226 Mg\n0.799940 0.200060 0.333226 Mg\n0.799940 0.599881 0.333226 Mg\n0.200042 0.600022 0.333101 Mg\n0.399978 0.600022 0.333101 Mg\n0.399978 0.799957 0.333101 Mg\n0.199830 0.000062 0.333793 Mg\n0.800232 0.000062 0.333793 Mg\n0.199830 0.199768 0.333793 Mg\n0.999938 0.199768 0.333793 Mg\n0.999938 0.800170 0.333793 Mg\n0.800232 0.800170 0.333793 Mg\n0.066561 0.133121 0.500000 Mg\n0.666495 0.133134 0.500000 Mg\n0.466639 0.133134 0.500000 Mg\n0.866746 0.133254 0.500000 Mg\n0.266508 0.133254 0.500000 Mg\n0.266619 0.333226 0.500000 Mg\n0.066606 0.333227 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466639 0.333505 0.500000 Mg\n0.866866 0.333505 0.500000 Mg\n0.666495 0.533361 0.500000 Mg\n0.866866 0.533361 0.500000 Mg\n0.266507 0.533015 0.500000 Mg\n0.466692 0.533308 0.500000 Mg\n0.066616 0.533308 0.500000 Mg\n0.266507 0.733492 0.500000 Mg\n0.466985 0.733493 0.500000 Mg\n0.866746 0.733492 0.500000 Mg\n0.666774 0.733380 0.500000 Mg\n0.066606 0.733380 0.500000 Mg\n0.466692 0.933384 0.500000 Mg\n0.266619 0.933394 0.500000 Mg\n0.666774 0.933395 0.500000 Mg\n0.066561 0.933439 0.500000 Mg\n0.866879 0.933439 0.500000 Mg\n0.199830 0.000062 0.666208 Mg\n0.800232 0.000062 0.666208 Mg\n0.199830 0.199768 0.666208 Mg\n0.999938 0.199768 0.666208 Mg\n0.999938 0.800170 0.666208 Mg\n0.800232 0.800170 0.666208 Mg\n0.200042 0.600022 0.666900 Mg\n0.399978 0.600022 0.666900 Mg\n0.399978 0.799957 0.666900 Mg\n0.400118 0.200059 0.666775 Mg\n0.799940 0.200060 0.666775 Mg\n0.799940 0.599881 0.666775 Mg\n-0.000000 0.000000 0.666483 Mg\n0.600024 0.200047 0.666937 Mg\n0.600024 0.399976 0.666937 Mg\n0.799953 0.399977 0.666937 Mg\n0.399892 0.999994 0.666852 Mg\n0.600102 0.999995 0.666852 Mg\n0.000005 0.399898 0.666852 Mg\n0.399892 0.399898 0.666852 Mg\n0.000005 0.600108 0.666852 Mg\n0.600102 0.600108 0.666852 Mg\n0.199914 0.399827 0.667066 Mg\n0.600173 0.800086 0.667066 Mg\n0.199914 0.800086 0.667066 Mg\n0.066838 0.133676 0.832176 Mg\n0.866324 0.933162 0.832176 Mg\n0.066838 0.933162 0.832176 Mg\n0.866303 0.133697 0.832751 Mg\n0.267395 0.133697 0.832751 Mg\n0.866303 0.732605 0.832751 Mg\n0.466611 0.533389 0.833535 Mg\n0.066777 0.533389 0.833535 Mg\n0.466611 0.933223 0.833535 Mg\n0.266541 0.533081 0.833479 Mg\n0.466919 0.733459 0.833479 Mg\n0.266541 0.733460 0.833479 Mg\n0.666667 0.333333 0.833397 Mg\n0.466797 0.133322 0.833579 Mg\n0.666524 0.133322 0.833579 Mg\n0.466797 0.333476 0.833579 Mg\n0.866678 0.333476 0.833579 Mg\n0.666524 0.533203 0.833579 Mg\n0.866678 0.533203 0.833579 Mg\n0.066341 0.332897 0.833740 Mg\n0.266556 0.332897 0.833740 Mg\n0.066341 0.733444 0.833740 Mg\n0.667103 0.733444 0.833740 Mg\n0.667103 0.933659 0.833740 Mg\n0.266556 0.933659 0.833740 Mg\n-0.000000 0.000000 -0.000000 Sn\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Mg-Sn",
"density": 1.8168575479052917,
"density_atomic": 0.043880689028136056,
"volume": 3418.3601789803442,
"volume_molar": 13.723897444132286,
"formula_full": "Mg149 Sn1",
"formula_reduced": "Mg149Sn",
"formula_anonymous": "AB149",
"energy": -247.01948261,
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"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.535000Z",
"spacegroup": 187
},
{
"id": "mp-557029",
"created_at": "2022-09-04T14:39:47.013237Z",
"structure_string": "Pt4 S16 N12 Cl4\n1.0\n5.478008 0.000000 0.000000\n0.000000 11.423535 0.000000\n0.000000 0.000000 13.827156\nPt S N Cl\n4 16 12 4\ndirect\n0.481954 0.672179 0.250000 Pt\n0.518046 0.327821 0.750000 Pt\n0.018046 0.172179 0.250000 Pt\n0.981954 0.827821 0.750000 Pt\n0.467197 0.668501 0.413193 S\n0.902105 0.490785 0.643170 S\n0.597895 0.990785 0.856830 S\n0.532803 0.331499 0.913193 S\n0.032803 0.168501 0.086807 S\n0.967197 0.831499 0.913193 S\n0.402105 0.009215 0.356830 S\n0.097895 0.509215 0.356830 S\n0.967197 0.831499 0.586807 S\n0.032803 0.168501 0.413193 S\n0.467197 0.668501 0.086807 S\n0.532803 0.331499 0.586807 S\n0.597895 0.990785 0.643170 S\n0.902105 0.490785 0.856830 S\n0.097895 0.509215 0.143170 S\n0.402105 0.009215 0.143170 S\n0.252384 0.075650 0.063840 N\n0.752384 0.424350 0.936160 N\n0.747616 0.924350 0.563840 N\n0.247616 0.575650 0.436160 N\n0.784683 0.445764 0.750000 N\n0.747616 0.924350 0.936160 N\n0.752384 0.424350 0.563840 N\n0.247616 0.575650 0.063840 N\n0.715317 0.945764 0.750000 N\n0.284683 0.054236 0.250000 N\n0.252384 0.075650 0.436160 N\n0.215317 0.554236 0.250000 N\n0.789629 0.813164 0.250000 Cl\n0.210371 0.186836 0.750000 Cl\n0.289629 0.686836 0.750000 Cl\n0.710371 0.313164 0.250000 Cl\n",
"nsites": 36,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-N-Pt-S",
"density": 3.0768001554885354,
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"volume": 865.278756469172,
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"formula_full": "Pt4 S16 N12 Cl4",
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"updated_at": "2021-11-28T01:34:26.563000Z",
"spacegroup": 62
},
{
"id": "mp-29440",
"created_at": "2022-09-04T14:39:49.495436Z",
"structure_string": "Cu8 Mo24 I56\n1.0\n11.428423 0.000000 0.000000\n0.000000 16.604803 0.000000\n0.000000 0.000000 17.281851\nCu Mo I\n8 24 56\ndirect\n0.360702 0.718050 0.208580 Cu\n0.860702 0.281950 0.291420 Cu\n0.139298 0.218050 0.791420 Cu\n0.639298 0.781950 0.708580 Cu\n0.639298 0.281950 0.791420 Cu\n0.139298 0.718050 0.708580 Cu\n0.860702 0.781950 0.208580 Cu\n0.360702 0.218050 0.291420 Cu\n0.637370 0.961533 0.050546 Mo\n0.137370 0.038467 0.449454 Mo\n0.862630 0.461533 0.949454 Mo\n0.362630 0.538467 0.550546 Mo\n0.362630 0.038467 0.949454 Mo\n0.862630 0.961533 0.550546 Mo\n0.137370 0.538467 0.050546 Mo\n0.637370 0.461533 0.449454 Mo\n0.405683 0.939151 0.069157 Mo\n0.905683 0.060849 0.430843 Mo\n0.094317 0.439151 0.930843 Mo\n0.594317 0.560849 0.569157 Mo\n0.594317 0.060849 0.930843 Mo\n0.094317 0.939151 0.569157 Mo\n0.905683 0.560849 0.069157 Mo\n0.405683 0.439151 0.430843 Mo\n0.494433 0.089126 0.068949 Mo\n0.994433 0.910874 0.431051 Mo\n0.005567 0.589126 0.931051 Mo\n0.505567 0.410874 0.568949 Mo\n0.505567 0.910874 0.931051 Mo\n0.005567 0.089126 0.568949 Mo\n0.994433 0.410874 0.068949 Mo\n0.494433 0.589126 0.431051 Mo\n0.550448 0.804576 0.053745 I\n0.050448 0.195424 0.446255 I\n0.949552 0.304576 0.946255 I\n0.449552 0.695424 0.553745 I\n0.449552 0.195424 0.946255 I\n0.949552 0.804576 0.553745 I\n0.050448 0.695424 0.053745 I\n0.550448 0.304576 0.446255 I\n0.539173 0.989587 0.195768 I\n0.039173 0.010413 0.304232 I\n0.960827 0.489587 0.804232 I\n0.460827 0.510413 0.695768 I\n0.460827 0.010413 0.804232 I\n0.960827 0.989587 0.695768 I\n0.039173 0.510413 0.195768 I\n0.539173 0.489587 0.304232 I\n0.253467 0.069386 0.091552 I\n0.753467 0.930614 0.408448 I\n0.246533 0.569386 0.908448 I\n0.746533 0.430614 0.591552 I\n0.746533 0.930614 0.908448 I\n0.246533 0.069386 0.591552 I\n0.753467 0.430614 0.091552 I\n0.253467 0.569386 0.408448 I\n0.265231 0.883916 0.947158 I\n0.765231 0.116084 0.552842 I\n0.234769 0.383916 0.052842 I\n0.734769 0.616084 0.447158 I\n0.734769 0.116084 0.052842 I\n0.234769 0.883916 0.447158 I\n0.765231 0.616084 0.947158 I\n0.265231 0.383916 0.552842 I\n0.486167 0.228965 0.170159 I\n0.986167 0.771035 0.329841 I\n0.013833 0.728965 0.829841 I\n0.513833 0.271035 0.670159 I\n0.513833 0.771035 0.829841 I\n0.013833 0.228965 0.670159 I\n0.986167 0.271035 0.170159 I\n0.486167 0.728965 0.329841 I\n0.852744 0.908066 0.126435 I\n0.352744 0.091934 0.373565 I\n0.647256 0.408066 0.873565 I\n0.147256 0.591934 0.626435 I\n0.147256 0.091934 0.873565 I\n0.647256 0.908066 0.626435 I\n0.352744 0.591934 0.126435 I\n0.852744 0.408066 0.373565 I\n0.258199 0.850335 0.175264 I\n0.758199 0.149665 0.324736 I\n0.241801 0.350335 0.824736 I\n0.741801 0.649665 0.675264 I\n0.741801 0.149665 0.824736 I\n0.241801 0.850335 0.675264 I\n0.758199 0.649665 0.175264 I\n0.258199 0.350335 0.324736 I\n",
"nsites": 88,
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"elements": [
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"Mo",
"I"
],
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"density": 5.0216269432892195,
"density_atomic": 0.02683319468889177,
"volume": 3279.520050455627,
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"formula_full": "Cu8 Mo24 I56",
"formula_reduced": "CuMo3I7",
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"energy": -431.08713817,
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"spacegroup": 61
},
{
"id": "mp-1110585",
"created_at": "2022-09-04T14:39:46.933816Z",
"structure_string": "Rb2 Pd1 Au1 F6\n1.0\n0.000000 4.445493 4.445493\n4.445493 0.000000 4.445493\n4.445493 4.445493 0.000000\nRb Pd Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n0.238216 0.238216 0.761784 F\n0.238216 0.761784 0.761784 F\n0.761784 0.761784 0.238216 F\n0.238216 0.761784 0.238216 F\n0.761784 0.238216 0.761784 F\n0.761784 0.238216 0.238216 F\n",
"nsites": 10,
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"elements": [
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"Au",
"F"
],
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"density": 5.559906020769162,
"density_atomic": 0.05691283401474942,
"volume": 175.70729297030647,
"volume_molar": 10.581340508257439,
"formula_full": "Rb2 Pd1 Au1 F6",
"formula_reduced": "Rb2PdAuF6",
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"spacegroup": 225
},
{
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