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"results": [
{
"id": "mp-505772",
"created_at": "2022-09-04T14:39:15.911839Z",
"structure_string": "Rb8 Na4 H20 C8 O32\n1.0\n8.230537 0.000000 0.000000\n0.000000 9.504685 0.000000\n0.000000 0.000000 12.193454\nRb Na H C O\n8 4 20 8 32\ndirect\n0.489206 0.778490 0.108019 Rb\n0.989206 0.221510 0.891981 Rb\n0.010794 0.278490 0.391981 Rb\n0.510794 0.721510 0.608019 Rb\n0.510794 0.221510 0.891981 Rb\n0.010794 0.778490 0.108019 Rb\n0.989206 0.721510 0.608019 Rb\n0.489206 0.278490 0.391981 Rb\n0.750000 0.939266 0.316184 Na\n0.250000 0.060734 0.683816 Na\n0.750000 0.439266 0.183816 Na\n0.250000 0.560734 0.816184 Na\n0.750000 0.496051 0.471284 H\n0.250000 0.503949 0.528716 H\n0.750000 0.996051 0.028716 H\n0.250000 0.003949 0.971284 H\n0.889910 0.617105 0.866368 H\n0.389910 0.382895 0.133632 H\n0.610090 0.117105 0.633632 H\n0.110090 0.882895 0.366368 H\n0.110090 0.382895 0.133632 H\n0.610090 0.617105 0.866368 H\n0.389910 0.882895 0.366368 H\n0.889910 0.117105 0.633632 H\n0.882965 0.483233 0.790879 H\n0.382965 0.516767 0.209121 H\n0.617035 0.983233 0.709121 H\n0.117035 0.016767 0.290879 H\n0.117035 0.516767 0.209121 H\n0.617035 0.483233 0.790879 H\n0.382965 0.016767 0.290879 H\n0.882965 0.983233 0.709121 H\n0.750000 0.650131 0.356133 C\n0.250000 0.349869 0.643867 C\n0.750000 0.150131 0.143867 C\n0.250000 0.849869 0.856133 C\n0.750000 0.359696 0.631648 C\n0.250000 0.640304 0.368352 C\n0.750000 0.859696 0.868352 C\n0.250000 0.140304 0.131648 C\n0.750000 0.740299 0.433234 O\n0.250000 0.259701 0.566766 O\n0.750000 0.240299 0.066766 O\n0.250000 0.759701 0.933234 O\n0.750000 0.679297 0.253814 O\n0.250000 0.320703 0.746186 O\n0.750000 0.179297 0.246186 O\n0.250000 0.820703 0.753814 O\n0.750000 0.510434 0.382205 O\n0.250000 0.489566 0.617795 O\n0.750000 0.010434 0.117795 O\n0.250000 0.989566 0.882205 O\n0.750000 0.483410 0.584355 O\n0.250000 0.516590 0.415645 O\n0.750000 0.983410 0.915645 O\n0.250000 0.016590 0.084355 O\n0.750000 0.245554 0.572981 O\n0.250000 0.754446 0.427019 O\n0.750000 0.745554 0.927019 O\n0.250000 0.254446 0.072981 O\n0.750000 0.354678 0.738316 O\n0.250000 0.645322 0.261684 O\n0.750000 0.854678 0.761684 O\n0.250000 0.145322 0.238316 O\n0.960531 0.545626 0.830754 O\n0.460531 0.454374 0.169246 O\n0.539469 0.045626 0.669246 O\n0.039469 0.954374 0.330754 O\n0.039469 0.454374 0.169246 O\n0.539469 0.545626 0.830754 O\n0.460531 0.954374 0.330754 O\n0.960531 0.045626 0.669246 O\n",
"nsites": 72,
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"elements": [
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"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-Rb",
"density": 2.4439981896208223,
"density_atomic": 0.07548138360230904,
"volume": 953.877586284699,
"volume_molar": 7.978312628354864,
"formula_full": "Rb8 Na4 H20 C8 O32",
"formula_reduced": "Rb2NaH5(CO4)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -439.43740699,
"energy_per_atom": -6.103297319305556,
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"formation_energy": null,
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"energy_uncorrected": -417.45340699,
"band_gap": 4.1978,
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"updated_at": "2021-11-28T01:34:25.063000Z",
"spacegroup": 62
},
{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-H-O",
"density": 4.3073217261708905,
"density_atomic": 0.075694652178534,
"volume": 528.4389167368877,
"volume_molar": 7.955833849128645,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.27852029,
"energy_per_atom": -5.73196300725,
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"energy_uncorrected": -218.28652029,
"band_gap": 4.1979,
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"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 14
},
{
"id": "mp-703550",
"created_at": "2022-09-04T14:43:06.378437Z",
"structure_string": "Li8 Zn8 P8 H16 O40\n1.0\n5.073057 0.000000 0.000000\n0.000000 10.154186 0.000000\n0.000000 0.000000 16.735174\nLi Zn P H O\n8 8 8 16 40\ndirect\n0.906514 0.897864 0.251956 Li\n0.093486 0.397864 0.748044 Li\n0.906514 0.397864 0.248044 Li\n0.093486 0.897864 0.751956 Li\n0.530594 0.175990 0.996706 Li\n0.469406 0.675990 0.003294 Li\n0.530594 0.675990 0.503294 Li\n0.469406 0.175990 0.496706 Li\n0.541050 0.152511 0.190907 Zn\n0.458950 0.652511 0.809093 Zn\n0.541050 0.652511 0.309093 Zn\n0.458950 0.152511 0.690907 Zn\n0.891630 0.918012 0.056699 Zn\n0.108370 0.418012 0.943301 Zn\n0.891630 0.418012 0.443301 Zn\n0.108370 0.918012 0.556699 Zn\n0.411804 0.849018 0.158267 P\n0.588196 0.349018 0.841733 P\n0.411804 0.349018 0.341733 P\n0.588196 0.849018 0.658267 P\n0.985082 0.723451 0.908346 P\n0.014918 0.223451 0.091654 P\n0.985082 0.223451 0.591654 P\n0.014918 0.723451 0.408346 P\n0.134086 0.106359 0.302836 H\n0.865914 0.606359 0.697164 H\n0.134086 0.606359 0.197164 H\n0.865914 0.106359 0.802836 H\n0.093894 0.007460 0.372232 H\n0.906106 0.507460 0.627768 H\n0.093894 0.507460 0.127768 H\n0.906106 0.007460 0.872232 H\n0.360422 0.048934 0.880559 H\n0.639578 0.548934 0.119441 H\n0.360422 0.548934 0.619441 H\n0.639578 0.048934 0.380559 H\n0.397091 0.946102 0.947292 H\n0.602909 0.446102 0.052708 H\n0.397091 0.446102 0.552708 H\n0.602909 0.946102 0.447292 H\n0.567257 0.957478 0.204576 O\n0.432743 0.457478 0.795424 O\n0.567257 0.457478 0.295424 O\n0.432743 0.957478 0.704576 O\n0.314201 0.191828 0.097022 O\n0.685799 0.691828 0.902978 O\n0.314201 0.691828 0.402978 O\n0.685799 0.191828 0.597022 O\n0.892759 0.238866 0.176776 O\n0.107241 0.738866 0.823224 O\n0.892759 0.738866 0.323224 O\n0.107241 0.238866 0.676776 O\n0.536972 0.832769 0.073356 O\n0.463028 0.332769 0.926644 O\n0.536972 0.332769 0.426644 O\n0.463028 0.832769 0.573356 O\n0.864292 0.112563 0.046243 O\n0.135708 0.612563 0.953757 O\n0.864292 0.612563 0.453757 O\n0.135708 0.112563 0.546243 O\n0.116601 0.887008 0.151290 O\n0.883399 0.387008 0.848710 O\n0.116601 0.387008 0.348710 O\n0.883399 0.887008 0.651290 O\n0.430072 0.217041 0.295516 O\n0.569928 0.717041 0.704484 O\n0.430072 0.717041 0.204484 O\n0.569928 0.217041 0.795516 O\n0.028531 0.853807 0.954796 O\n0.971469 0.353807 0.045204 O\n0.028531 0.353807 0.545204 O\n0.971469 0.853807 0.454796 O\n0.010486 0.039576 0.323322 O\n0.989514 0.539576 0.676678 O\n0.010486 0.539576 0.176678 O\n0.989514 0.039576 0.823322 O\n0.474062 0.027162 0.926101 O\n0.525938 0.527162 0.073899 O\n0.474062 0.527162 0.573899 O\n0.525938 0.027162 0.426101 O\n",
"nsites": 80,
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"elements": [
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"P",
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],
"chemical_system": "H-Li-O-P-Zn",
"density": 2.8559808162931146,
"density_atomic": 0.09279934234224706,
"volume": 862.0750748960843,
"volume_molar": 6.489421808389703,
"formula_full": "Li8 Zn8 P8 H16 O40",
"formula_reduced": "LiZnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -492.86330101,
"energy_per_atom": -6.160791262625,
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"energy_uncorrected": -465.38330101,
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"updated_at": "2021-11-28T01:36:04.902000Z",
"spacegroup": 29
},
{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 0.689938 H\n0.811915 0.079515 0.189938 H\n0.986200 0.570056 0.584503 H\n0.013800 0.429944 0.084503 H\n0.986200 0.929944 0.415497 H\n0.013800 0.070056 0.915497 H\n0.013800 0.429944 0.415497 H\n0.986200 0.570056 0.915497 H\n0.013800 0.070056 0.584503 H\n0.986200 0.929944 0.084503 H\n0.835330 0.636030 0.581975 H\n0.164670 0.363970 0.081975 H\n0.835330 0.863970 0.418025 H\n0.164670 0.136030 0.918025 H\n0.164670 0.363970 0.418025 H\n0.835330 0.636030 0.918025 H\n0.164670 0.136030 0.581975 H\n0.835330 0.863970 0.081975 H\n0.614587 0.505269 0.681569 H\n0.385413 0.494731 0.181569 H\n0.614587 0.994731 0.318431 H\n0.385413 0.005269 0.818431 H\n0.385413 0.494731 0.318431 H\n0.614587 0.505269 0.818431 H\n0.385413 0.005269 0.681569 H\n0.614587 0.994731 0.181569 H\n0.607920 0.588492 0.625694 H\n0.392080 0.411508 0.125694 H\n0.607920 0.911508 0.374306 H\n0.392080 0.088492 0.874306 H\n0.392080 0.411508 0.374306 H\n0.607920 0.588492 0.874306 H\n0.392080 0.088492 0.625694 H\n0.607920 0.911508 0.125694 H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 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{
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{
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{
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"structure_string": "Dy2 O3\n1.0\n1.840024 -3.187015 0.000000\n1.840024 3.187015 0.000000\n0.000000 0.000000 5.880078\nDy O\n2 3\ndirect\n0.666667 0.333333 0.750049 Dy\n0.333333 0.666667 0.249951 Dy\n0.666667 0.333333 0.354543 O\n0.333333 0.666667 0.645457 O\n0.000000 0.000000 0.000000 O\n",
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