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{
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"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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{
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"structure_string": "Y4 Mo4 O16 F4\n1.0\n0.000000 5.221984 -0.000915\n12.311589 0.000000 0.000000\n0.000000 -2.615803 -6.151589\nY Mo O F\n4 4 16 4\ndirect\n0.361225 0.051257 0.199926 Y\n0.638774 0.948743 0.800074 Y\n0.361225 0.448743 0.699926 Y\n0.638774 0.551257 0.300074 Y\n0.076313 0.356031 0.128484 Mo\n0.923686 0.856032 0.371515 Mo\n0.076313 0.143969 0.628484 Mo\n0.923687 0.643969 0.871515 Mo\n0.306836 0.065644 0.537581 O\n0.003584 0.069395 0.835634 O\n0.003584 0.430605 0.335634 O\n0.761030 0.154455 0.406228 O\n0.693163 0.565644 0.962418 O\n0.693163 0.934356 0.462418 O\n0.996415 0.930605 0.164365 O\n0.189797 0.277590 0.705678 O\n0.238969 0.845545 0.593771 O\n0.761031 0.345545 0.906228 O\n0.189797 0.222410 0.205678 O\n0.306836 0.434356 0.037581 O\n0.810203 0.722410 0.294321 O\n0.996415 0.569395 0.664365 O\n0.810203 0.777590 0.794321 O\n0.238969 0.654455 0.093771 O\n0.546695 0.099600 0.963261 F\n0.453304 0.900401 0.036739 F\n0.546695 0.400400 0.463261 F\n0.453305 0.599600 0.536739 F\n",
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{
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"created_at": "2022-09-04T14:38:19.111412Z",
"updated_at": "2022-09-04T14:38:19.111437Z",
"structure_string": "Mg8 Fe4 O16\n1.0\n0.000000 4.953597 0.070483\n5.854539 0.000000 0.000000\n0.000000 -5.074028 -9.751781\nMg Fe O\n8 4 16\ndirect\n0.705800 0.122777 0.959683 Mg\n0.294200 0.622777 0.540317 Mg\n0.994743 0.626959 0.257206 Mg\n0.005258 0.126959 0.242795 Mg\n0.994742 0.873042 0.757206 Mg\n0.005258 0.373042 0.742794 Mg\n0.705800 0.377223 0.459683 Mg\n0.294201 0.877223 0.040317 Mg\n0.251531 0.375456 0.015236 Fe\n0.748470 0.875456 0.484764 Fe\n0.251531 0.124544 0.515236 Fe\n0.748469 0.624544 0.984764 Fe\n0.174421 0.605585 0.114951 O\n0.741576 0.634097 0.610910 O\n0.825579 0.105585 0.385049 O\n0.258424 0.134097 0.889090 O\n0.692232 0.386210 0.103705 O\n0.810390 0.653993 0.387027 O\n0.189611 0.346008 0.612974 O\n0.189611 0.153993 0.112974 O\n0.741576 0.865903 0.110910 O\n0.174421 0.894415 0.614951 O\n0.258424 0.365903 0.389091 O\n0.825579 0.394415 0.885049 O\n0.810389 0.846008 0.887027 O\n0.307769 0.886210 0.396295 O\n0.307769 0.613790 0.896295 O\n0.692232 0.113790 0.603705 O\n",
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{
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"structure_string": "Sr12 Cu6 N10\n1.0\n8.663077 0.000000 0.000000\n0.000000 8.663077 0.000000\n0.000000 0.000000 7.326181\nSr Cu N\n12 6 10\ndirect\n0.000000 0.000000 0.499938 Sr\n0.000000 0.000000 -0.000062 Sr\n0.000000 0.500000 0.024009 Sr\n0.500000 0.000000 0.524009 Sr\n0.265509 0.303407 0.711603 Sr\n0.734492 0.696593 0.711603 Sr\n0.696593 0.265509 0.211603 Sr\n0.303407 0.734492 0.211603 Sr\n0.696593 0.734492 0.211603 Sr\n0.734492 0.303407 0.711603 Sr\n0.265509 0.696593 0.711603 Sr\n0.303407 0.265509 0.211603 Sr\n0.000000 0.641171 0.433374 Cu\n0.641171 0.000000 0.933374 Cu\n0.358829 0.000000 0.933374 Cu\n0.500000 0.500000 0.472936 Cu\n0.500000 0.500000 0.972936 Cu\n0.000000 0.358829 0.433374 Cu\n0.286487 0.500000 0.985682 N\n0.000000 0.500000 0.633674 N\n0.500000 0.000000 0.133674 N\n0.000000 0.780636 0.237608 N\n0.780636 0.000000 0.737608 N\n0.219364 0.000000 0.737608 N\n0.000000 0.219364 0.237608 N\n0.500000 0.713514 0.485682 N\n0.713514 0.500000 0.985682 N\n0.500000 0.286487 0.485682 N\n",
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{
"id": "jvasp-43381",
"created_at": "2022-09-04T14:38:12.497209Z",
"updated_at": "2022-09-04T14:38:12.497233Z",
"structure_string": "Li4 Ti6 Nb2 O16\n1.0\n5.945757 -0.000015 0.000004\n-2.972892 5.149200 -0.000007\n-0.000039 0.000068 9.769822\nLi Ti Nb O\n4 6 2 16\ndirect\n0.333348 0.666686 0.902984 Li\n0.000027 0.000020 0.994044 Li\n-0.000026 0.999994 0.494043 Li\n0.666652 0.333338 0.402984 Li\n0.169574 0.339163 0.216490 Ti\n0.169575 0.830432 0.216492 Ti\n0.830426 0.660857 0.716491 Ti\n0.339154 0.169591 0.716484 Ti\n0.660846 0.830435 0.216484 Ti\n0.830426 0.169589 0.716489 Ti\n0.333328 0.666674 0.486367 Nb\n0.666672 0.333346 0.986367 Nb\n0.325864 0.162942 0.096312 O\n0.837074 0.674160 0.096305 O\n0.666673 0.333349 0.605944 O\n0.515397 0.030809 0.837896 O\n0.515397 0.484610 0.837896 O\n0.674136 0.837078 0.596312 O\n0.484603 0.515412 0.337896 O\n0.030785 0.515402 0.337894 O\n0.162924 0.325857 0.596303 O\n0.000003 0.000013 0.812504 O\n-0.000003 0.000009 0.312504 O\n0.333327 0.666676 0.105944 O\n0.969215 0.484616 0.837895 O\n0.162927 0.837088 0.596305 O\n0.484604 0.969214 0.337896 O\n0.837077 0.162932 0.096302 O\n",
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{
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"created_at": "2022-09-04T14:38:18.917312Z",
"updated_at": "2022-09-04T14:38:18.917338Z",
"structure_string": "Rb12 Lu4 O12\n1.0\n0.000000 7.715188 -0.038230\n7.247355 0.000000 0.000000\n0.000000 -0.821231 -11.567006\nRb Lu O\n12 4 12\ndirect\n0.359093 0.335172 0.923294 Rb\n0.937249 0.622173 0.842004 Rb\n0.377200 0.806614 0.810434 Rb\n0.622801 0.306614 0.689567 Rb\n0.062751 0.122173 0.657996 Rb\n0.640908 0.835172 0.576706 Rb\n0.359093 0.164829 0.423294 Rb\n0.937249 0.877828 0.342004 Rb\n0.377200 0.693387 0.310434 Rb\n0.622801 0.193386 0.189567 Rb\n0.062751 0.377828 0.157996 Rb\n0.640907 0.664829 0.076706 Rb\n0.157915 0.910453 0.069328 Lu\n0.842085 0.410452 0.430672 Lu\n0.157915 0.589548 0.569328 Lu\n0.842085 0.089548 0.930673 Lu\n0.747228 0.353402 0.951970 O\n0.113454 0.049941 0.907946 O\n0.700987 0.946728 0.804212 O\n0.299014 0.446728 0.695788 O\n0.886546 0.549941 0.592054 O\n0.252772 0.853402 0.548031 O\n0.747228 0.146598 0.451969 O\n0.113454 0.450059 0.407946 O\n0.700987 0.553273 0.304212 O\n0.299014 0.053272 0.195788 O\n0.886546 0.950060 0.092054 O\n0.252772 0.646599 0.048031 O\n",
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{
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"formula_anonymous": "A2B5",
"energy_above_hull": 1.415744761904762,
"spacegroup": 19
},
{
"id": "jvasp-20341",
"created_at": "2022-09-04T14:38:29.659090Z",
"updated_at": "2022-09-04T14:38:29.659121Z",
"structure_string": "Mg2 Be26\n1.0\n6.179293 -0.000000 3.567616\n2.059764 5.825894 3.567616\n-0.000000 -0.000000 7.135234\nMg Be\n2 26\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.934494 0.289876 0.710124 Be\n0.710123 0.065505 0.934495 Be\n0.065505 0.710123 0.289877 Be\n0.210123 0.434495 0.565505 Be\n0.434495 0.565505 0.210124 Be\n0.565505 0.210123 0.434495 Be\n0.210123 0.565505 0.789877 Be\n0.210123 0.789876 0.434496 Be\n0.789876 0.565505 0.434496 Be\n0.289876 0.710123 0.934495 Be\n0.289876 0.065505 0.710123 Be\n0.065505 0.934494 0.710124 Be\n0.000000 0.000000 0.000000 Be\n0.710123 0.289876 0.065506 Be\n0.934494 0.065505 0.289877 Be\n0.065505 0.289876 0.934495 Be\n0.789876 0.434495 0.210124 Be\n0.434494 0.789876 0.565506 Be\n0.434495 0.210123 0.789877 Be\n0.565504 0.789876 0.210125 Be\n0.789876 0.210123 0.565506 Be\n0.565504 0.434495 0.789877 Be\n0.289876 0.934494 0.065506 Be\n0.499999 0.500000 0.500001 Be\n0.934494 0.710123 0.065506 Be\n0.710123 0.934494 0.289878 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Be"
],
"chemical_system": "Be-Mg",
"density": 1.8289991066952327,
"density_atomic": 0.1090055082100553,
"volume": 256.8677533803482,
"volume_molar": 5.524620598433652,
"formula_full": "Mg2 Be26",
"formula_reduced": "MgBe13",
"formula_anonymous": "AB13",
"energy_above_hull": 2.033284167857143,
"spacegroup": 226
},
{
"id": "jvasp-24267",
"created_at": "2022-09-04T14:38:19.472626Z",
"updated_at": "2022-09-04T14:38:19.472650Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Bi",
"S"
],
"chemical_system": "Bi-Ge-Rb-S",
"density": 4.297730048020806,
"density_atomic": 0.03657442323324254,
"volume": 765.5623117127044,
"volume_molar": 16.465442863160366,
"formula_full": "Rb4 Ge4 Bi4 S16",
"formula_reduced": "RbGeBiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.2573300357142858,
"spacegroup": 14
}
]
}